MechGen ! Wed Oct 11 11:15:46 2000 PDT ! PARMS 85 OHRR OHNR OHR2 OHA1 OHA2 OHXC O3RH O3ME O3HO O3CO O3C2 O3A1 O3A2 O3Z1 O3Z2 O3XX O3XC N3RH N3RR N3NR N3XC N3XN OPA3 OPK4 OPXC OHA3 O3RR O3A3 O3Z3 N3R2 N3A2 N3A3 N3N5 OHK6 O3NR OHK3 O3K3 N3K3 O3K6 OHTO O3TO N3TO OHK4 O3K4 N3K4 OPK6 N3A1 O3R2 O3Q1 N3N2 N3ME O3Q2 OHRH N3K6 N3MG N3BA OHMA OHIP O3MA O3MV N3MV OPRH OPRR OPNR OPCO OPMA OHC2 OHBA OHMG O3MG N3C2 OPZ3 OHQ2 OHCO N3Q2 N3CO OHZ2 OHXX N3Z2 OHQ1 N3Q1 O3BA OHCL O3CL N3CL ! ! MechGen conditions : ! MechGen_version= SAPRC-2000a; temperature= 300.0; pressure= 1.0; O2_fac= 0.2 ! 0946; de_minimus_yield= 0.01; no_HORONO2_from_alkanes= 0; mech_asn_set= SAPR ! C-2000 Mechanism Assignments; lumping= SAPRC-99B Lumping ! PROPENE : CH2=CH-CH3 ! K(OH) 4.850e-12 -1.002 0.00 ! kOH from: Atkinson (1997a) OHRR 0.984 ! RO2-R. OHNR 0.016 ! RO2-N. OHR2 0.000 ! R2O2. OHA1 0.984 ! HCHO OHA2 0.984 ! CCHO OHXC -0.048 ! C bal. calc. ! OH reaction generated Sun Aug 20 17:18:59 2000 PDT ! K(O3) 5.510e-15 3.732 0.00 ! kO3 from: Atkinson (1997) O3RH 0.060 ! HO2. O3ME 0.260 ! C-O2. O3HO 0.320 ! HO. O3CO 0.510 ! CO O3C2 0.135 ! CO2 O3A1 0.500 ! HCHO O3A2 0.500 ! CCHO O3Z1 0.185 ! HCOOH O3Z2 0.170 ! CCO-OH O3XX 0.070 ! INERT O3XC 0.070 ! C bal. calc. ! O3 reaction generated Sun Aug 20 17:19:00 2000 PDT ! K(N3) 4.590e-13 2.297 0.00 ! kNO3 from: Atkinson (1997) N3RH 0.000 ! HO2. N3RR 0.949 ! RO2-R. N3NR 0.051 ! RO2-N. N3XC 2.693 ! C bal. calc. N3XN 1.000 ! XN ! NO3 reaction generated Sun Aug 20 17:19:01 2000 PDT ! K(OP) 1.180e-11 0.644 0.00 ! kO3P from: Atkinson and Lloyd (1984), consistent with T=298K recommendation ! of Atkinson (1997). OPA3 0.450 ! RCHO OPK4 0.550 ! MEK OPXC -0.550 ! C bal. calc. ! O3P reaction generated Sun Aug 20 17:19:01 2000 PDT ! 1-BUTENE : CH2=CH-CH2-CH3 ! K(OH) 6.550e-12 -0.928 0.00 ! kOH from: Atkinson (1997a) OHRR 0.975 ! RO2-R. OHNR 0.025 ! RO2-N. OHR2 0.006 ! R2O2. OHA1 0.969 ! HCHO OHA3 0.975 ! RCHO OHXC -0.045 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:23:52 2000 PDT ! K(O3) 3.360e-15 3.466 0.00 ! kO3 from: Atkinson (1997) O3RH 0.060 ! HO2. O3RR 0.057 ! RO2-R. O3HO 0.116 ! HO. O3CO 0.306 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A2 0.057 ! CCHO O3A3 0.500 ! RCHO O3Z1 0.185 ! HCOOH O3Z3 0.444 ! RCO-OH ! O3 reaction generated Sun Aug 20 11:23:53 2000 PDT ! K(N3) 3.140e-13 1.864 0.00 ! kNO3 from: Atkinson (1997) N3RR 0.920 ! RO2-R. N3NR 0.080 ! RO2-N. N3R2 0.075 ! R2O2. N3A2 0.075 ! CCHO N3A3 0.075 ! RCHO N3N5 0.844 ! RNO3 N3XC -1.925 ! C bal. calc. N3XN 0.156 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:24:05 2000 PDT ! K(OP) 1.250e-11 0.648 0.00 ! kO3P from: Atkinson and Lloyd (1984), consistent with T=298K recommendation ! of Atkinson (1997). OPA3 0.450 ! RCHO OPK4 0.550 ! MEK OPXC 0.450 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:24:05 2000 PDT ! 1-PENTEN : CH2=CH-CH2-CH2-CH3 ! K(OH) 5.860e-12 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.927 ! RO2-R. OHNR 0.073 ! RO2-N. OHR2 0.121 ! R2O2. OHA1 0.814 ! HCHO OHA3 0.907 ! RCHO OHK6 0.021 ! PROD2 OHXC 0.906 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:24:19 2000 PDT ! K(O3) 3.360e-15 3.445 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as 1-butene O3RH 0.060 ! HO2. O3RR 0.040 ! RO2-R. O3NR 0.001 ! RO2-N. O3HO 0.101 ! HO. O3CO 0.291 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.540 ! RCHO O3Z1 0.185 ! HCOOH O3Z3 0.460 ! RCO-OH O3XC 0.955 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:24:21 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.834 ! RO2-R. N3NR 0.166 ! RO2-N. N3R2 0.781 ! R2O2. N3A3 0.033 ! RCHO N3N5 0.818 ! RNO3 N3XC -1.001 ! C bal. calc. N3XN 0.182 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:24:24 2000 PDT ! K(OP) 1.480e-11 0.686 0.00 ! kO3P from: k(298) of Atkinson (1997), Ea estimated from propene and 1-butene ! as given by Atkinson and Lloyd (1984). OPA3 0.450 ! RCHO OPK4 0.550 ! MEK OPXC 1.450 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:24:24 2000 PDT ! 3M-1-BUT : CH2=CH-CH(CH3)-CH3 ! K(OH) 5.320e-12 -1.059 0.00 ! kOH from: Atkinson (1997a) OHRR 0.928 ! RO2-R. OHNR 0.072 ! RO2-N. OHR2 0.174 ! R2O2. OHA1 0.749 ! HCHO OHA2 0.174 ! CCHO OHA3 0.749 ! RCHO OHK3 0.167 ! ACET OHK6 0.012 ! PROD2 OHXC 0.651 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:24:52 2000 PDT ! K(O3) 3.360e-15 3.388 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as 1-butene O3RH 0.060 ! HO2. O3RR 0.039 ! RO2-R. O3NR 0.002 ! RO2-N. O3HO 0.101 ! HO. O3CO 0.291 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.500 ! RCHO O3K3 0.039 ! ACET O3Z1 0.185 ! HCOOH O3Z3 0.460 ! RCO-OH O3XC 0.953 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:24:53 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.851 ! RO2-R. N3NR 0.149 ! RO2-N. N3R2 0.827 ! R2O2. N3A3 0.827 ! RCHO N3K3 0.794 ! ACET N3N5 0.057 ! RNO3 N3XC -1.099 ! C bal. calc. N3XN 0.943 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:24:55 2000 PDT ! K(OP) 1.320e-11 0.686 0.00 ! kO3P from: k(298) of Atkinson (1997), Ea estimated from propene and 1-butene ! as given by Atkinson and Lloyd (1984). OPA3 0.450 ! RCHO OPK4 0.550 ! MEK OPXC 1.450 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:24:56 2000 PDT ! 1-HEXENE : CH2=CH-CH2-CH2-CH2-CH3 ! K(OH) 6.910e-12 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.904 ! RO2-R. OHNR 0.096 ! RO2-N. OHR2 0.419 ! R2O2. OHA1 0.526 ! HCHO OHA3 0.635 ! RCHO OHK6 0.269 ! PROD2 OHXC 1.380 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:25:25 2000 PDT ! K(O3) 3.360e-15 3.388 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as 1-butene O3RH 0.041 ! HO2. O3RR 0.042 ! RO2-R. O3NR 0.002 ! RO2-N. O3HO 0.085 ! HO. O3CO 0.275 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.523 ! RCHO O3K6 0.475 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 0.545 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:25:27 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.763 ! RO2-R. N3NR 0.237 ! RO2-N. N3R2 0.845 ! R2O2. N3N5 0.763 ! RNO3 N3XC -0.000 ! C bal. calc. N3XN 0.237 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:25:31 2000 PDT ! K(OP) 1.480e-11 0.686 0.00 ! kO3P from: k(298) of Atkinson (1997), Ea estimated from propene and 1-butene ! as given by Atkinson and Lloyd (1984). OPA3 0.450 ! RCHO OPK4 0.550 ! MEK OPXC 2.450 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:25:32 2000 PDT ! 33M1-BUT : CH2=CH-C(CH3)(CH3)-CH3 ! K(OH) 5.230e-12 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.372 ! RO2-R. OHNR 0.119 ! RO2-N. OHR2 1.044 ! R2O2. OHTO 0.509 ! TBU-O. OHA1 0.369 ! HCHO OHA2 0.530 ! CCHO OHA3 0.371 ! RCHO OHK3 0.001 ! ACET OHXC 1.213 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:26:36 2000 PDT ! K(O3) 3.360e-15 3.832 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as 1-butene O3RH 0.036 ! HO2. O3RR 0.024 ! RO2-R. O3NR 0.001 ! RO2-N. O3HO 0.085 ! HO. O3TO 0.024 ! TBU-O. O3CO 0.275 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.500 ! RCHO O3Z1 0.185 ! HCOOH O3Z3 0.475 ! RCO-OH O3XC 1.972 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:26:37 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3NR 0.188 ! RO2-N. N3R2 1.658 ! R2O2. N3TO 0.812 ! TBU-O. N3A3 0.845 ! RCHO N3XC -0.100 ! C bal. calc. N3XN 1.000 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:26:39 2000 PDT ! K(OP) 4.387e-12 ! kO3P from: Total k [O3P + CH2=CH-C(CH3)(CH3)-CH3] = 4.39e-12 cm3 molec-1 s-1 ! . Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes f ! or which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where k ! OH = 2.77e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK4 0.550 ! MEK OPXC 2.450 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:26:40 2000 PDT ! 3M1-C5E : CH2=CH-CH(CH3)-CH2-CH3 ! K(OH) 3.160e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.890 ! RO2-R. OHNR 0.110 ! RO2-N. OHR2 0.178 ! R2O2. OHA1 0.761 ! HCHO OHA2 0.161 ! CCHO OHA3 0.785 ! RCHO OHK4 0.045 ! MEK OHK6 0.023 ! PROD2 OHXC 1.581 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:27:08 2000 PDT ! K(O3) 3.360e-15 3.867 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as 1-butene O3RH 0.051 ! HO2. O3RR 0.032 ! RO2-R. O3NR 0.002 ! RO2-N. O3HO 0.085 ! HO. O3CO 0.275 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A2 0.018 ! CCHO O3A3 0.500 ! RCHO O3K4 0.014 ! MEK O3K6 0.475 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 0.521 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:27:10 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.776 ! RO2-R. N3NR 0.224 ! RO2-N. N3R2 1.049 ! R2O2. N3A2 0.454 ! CCHO N3A3 0.626 ! RCHO N3K4 0.348 ! MEK N3N5 0.201 ! RNO3 N3XC -0.726 ! C bal. calc. N3XN 0.799 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:27:14 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=CH-CH(CH3)-CH2-CH3] = 5.60e-12 cm3 molec-1 s-1 ! . Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes f ! or which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where k ! OH = 3.16e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK6 0.550 ! PROD2 OPXC 1.350 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:27:14 2000 PDT ! 4M1-C5E : CH2=CH-CH2-CH(CH3)-CH3 ! K(OH) 3.160e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.884 ! RO2-R. OHNR 0.116 ! RO2-N. OHR2 0.189 ! R2O2. OHA1 0.717 ! HCHO OHA2 0.001 ! CCHO OHA3 0.846 ! RCHO OHK3 0.001 ! ACET OHK6 0.037 ! PROD2 OHXC 1.822 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:28:39 2000 PDT ! K(O3) 3.360e-15 3.494 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as 1-butene O3RH 0.051 ! HO2. O3RR 0.032 ! RO2-R. O3NR 0.001 ! RO2-N. O3HO 0.085 ! HO. O3CO 0.275 ! CO O3C2 0.065 ! CO2 O3A1 0.509 ! HCHO O3A3 0.515 ! RCHO O3K3 0.008 ! ACET O3K6 0.475 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 0.537 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:28:42 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.769 ! RO2-R. N3NR 0.231 ! RO2-N. N3R2 0.800 ! R2O2. N3A1 0.006 ! HCHO N3A3 0.029 ! RCHO N3K3 0.006 ! ACET N3N5 0.752 ! RNO3 N3XC -0.009 ! C bal. calc. N3XN 0.248 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:28:46 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=CH-CH2-CH(CH3)-CH3] = 5.60e-12 cm3 molec-1 s-1 ! . Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes f ! or which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where k ! OH = 3.16e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK4 0.550 ! MEK OPXC 2.450 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:28:47 2000 PDT ! 1-HEPTEN : CH2=CH-CH2-CH2-CH2-CH2-CH3 ! K(OH) 7.470e-12 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.807 ! RO2-R. OHNR 0.193 ! RO2-N. OHR2 0.426 ! R2O2. OHA1 0.439 ! HCHO OHA3 0.536 ! RCHO OHK6 0.271 ! PROD2 OHXC 2.169 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:29:47 2000 PDT ! K(O3) 3.360e-15 3.337 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as 1-butene O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.500 ! RCHO O3K6 0.500 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 1.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:29:48 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.700 ! RO2-R. N3NR 0.300 ! RO2-N. N3R2 0.809 ! R2O2. N3N5 0.700 ! RNO3 N3XC 1.000 ! C bal. calc. N3XN 0.300 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:29:52 2000 PDT ! K(OP) 8.525e-12 ! kO3P from: Total k [O3P + CH2=CH-CH2-CH2-CH2-CH2-CH3] = 8.53e-12 cm3 molec-1 ! s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all alken ! es for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, whe ! re kOH = 3.96e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK6 0.550 ! PROD2 OPXC 2.350 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:29:52 2000 PDT ! 1-OCTENE : CH2=CH-CH2-CH2-CH2-CH2-CH2-CH3 ! K(OH) 3.160e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.754 ! RO2-R. OHNR 0.246 ! RO2-N. OHR2 0.418 ! R2O2. OHA1 0.420 ! HCHO OHA3 0.497 ! RCHO OHK6 0.257 ! PROD2 OHXC 3.070 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:32:23 2000 PDT ! K(O3) 3.360e-15 3.246 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as 1-butene O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.500 ! RCHO O3K6 0.500 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 2.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:32:24 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.645 ! RO2-R. N3NR 0.355 ! RO2-N. N3R2 0.781 ! R2O2. N3N5 0.645 ! RNO3 N3XC 2.000 ! C bal. calc. N3XN 0.355 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:32:28 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=CH-CH2-CH2-CH2-CH2-CH2-CH3] = 5.60e-12 cm3 mol ! ec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all a ! lkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, ! where kOH = 3.16e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK6 0.550 ! PROD2 OPXC 3.350 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:32:29 2000 PDT ! 1-C9E : CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH3 ! K(OH) 3.160e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.708 ! RO2-R. OHNR 0.292 ! RO2-N. OHR2 0.417 ! R2O2. OHA1 0.403 ! HCHO OHA3 0.471 ! RCHO OHK6 0.237 ! PROD2 OHXC 4.009 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:35:50 2000 PDT ! K(O3) 1.010e-17 ! kO3 from: Assigned for CH2=CH, based on average of 300K values for propene, ! 1-butene, 3-methyl-1-butene, 1-pentene, 1-hexene, 3-methyl-1-pentene, 3,3-di ! methyl-1-butene, 4-methyl-1-pentene, 1-heptene, 1-octene, and 1-decene (Atki ! nson, 1997a). O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.500 ! RCHO O3K6 0.500 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 3.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:35:52 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.597 ! RO2-R. N3NR 0.403 ! RO2-N. N3R2 0.794 ! R2O2. N3N5 0.597 ! RNO3 N3XC 3.000 ! C bal. calc. N3XN 0.403 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:35:59 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH3] = 5.60e-12 cm3 ! molec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for a ! ll alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1 ! .86, where kOH = 3.16e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK6 0.550 ! PROD2 OPXC 4.350 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:35:59 2000 PDT ! 1-C10E : CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3 ! K(OH) 3.160e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.676 ! RO2-R. OHNR 0.324 ! RO2-N. OHR2 0.408 ! R2O2. OHA1 0.391 ! HCHO OHA3 0.455 ! RCHO OHK6 0.222 ! PROD2 OHXC 4.973 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:40:38 2000 PDT ! K(O3) 3.360e-15 3.488 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as 1-butene O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.500 ! RCHO O3K6 0.500 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 4.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:40:39 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.567 ! RO2-R. N3NR 0.433 ! RO2-N. N3R2 0.791 ! R2O2. N3N5 0.567 ! RNO3 N3XC 4.000 ! C bal. calc. N3XN 0.433 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:40:49 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3] = 5.60e-12 ! cm3 molec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) f ! or all alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) ! * 1.86, where kOH = 3.16e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK6 0.550 ! PROD2 OPXC 5.350 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:40:49 2000 PDT ! 1-C11E : CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3 ! K(OH) 3.160e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.657 ! RO2-R. OHNR 0.343 ! RO2-N. OHR2 0.399 ! R2O2. OHA1 0.383 ! HCHO OHA3 0.444 ! RCHO OHK6 0.212 ! PROD2 OHXC 5.949 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:47:21 2000 PDT ! K(O3) 1.010e-17 ! kO3 from: Assigned for CH2=CH, based on average of 300K values for propene, ! 1-butene, 3-methyl-1-butene, 1-pentene, 1-hexene, 3-methyl-1-pentene, 3,3-di ! methyl-1-butene, 4-methyl-1-pentene, 1-heptene, 1-octene, and 1-decene (Atki ! nson, 1997a). O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.500 ! RCHO O3K6 0.500 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 5.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:47:22 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.550 ! RO2-R. N3NR 0.450 ! RO2-N. N3R2 0.782 ! R2O2. N3N5 0.550 ! RNO3 N3XC 5.000 ! C bal. calc. N3XN 0.450 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:47:30 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3] = 5.60 ! e-12 cm3 molec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3 ! P) for all alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln( ! kOH) * 1.86, where kOH = 3.16e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK6 0.550 ! PROD2 OPXC 6.350 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:47:30 2000 PDT ! 1-C12E : CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3 ! K(OH) 3.160e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.644 ! RO2-R. OHNR 0.356 ! RO2-N. OHR2 0.395 ! R2O2. OHA1 0.379 ! HCHO OHA3 0.438 ! RCHO OHK6 0.207 ! PROD2 OHXC 6.935 ! C bal. calc. ! OH reaction generated Sun Aug 20 11:56:14 2000 PDT ! K(O3) 1.010e-17 ! kO3 from: Assigned for CH2=CH, based on average of 300K values for propene, ! 1-butene, 3-methyl-1-butene, 1-pentene, 1-hexene, 3-methyl-1-pentene, 3,3-di ! methyl-1-butene, 4-methyl-1-pentene, 1-heptene, 1-octene, and 1-decene (Atki ! nson, 1997a). O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.500 ! RCHO O3K6 0.500 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 6.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 11:56:16 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.539 ! RO2-R. N3NR 0.461 ! RO2-N. N3R2 0.778 ! R2O2. N3N5 0.539 ! RNO3 N3XC 6.000 ! C bal. calc. N3XN 0.461 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 11:56:27 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3] = ! 5.60e-12 cm3 molec-1 s-1. Based on linear correlation between ln(kOH) and ln ! (kO3P) for all alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ! ln(kOH) * 1.86, where kOH = 3.16e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK6 0.550 ! PROD2 OPXC 7.350 ! C bal. calc. ! O3P reaction generated Sun Aug 20 11:56:27 2000 PDT ! 1-C13E : CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3 ! K(OH) 3.160e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.637 ! RO2-R. OHNR 0.363 ! RO2-N. OHR2 0.392 ! R2O2. OHA1 0.376 ! HCHO OHA3 0.434 ! RCHO OHK6 0.203 ! PROD2 OHXC 7.926 ! C bal. calc. ! OH reaction generated Sun Aug 20 12:07:41 2000 PDT ! K(O3) 1.010e-17 ! kO3 from: Assigned for CH2=CH, based on average of 300K values for propene, ! 1-butene, 3-methyl-1-butene, 1-pentene, 1-hexene, 3-methyl-1-pentene, 3,3-di ! methyl-1-butene, 4-methyl-1-pentene, 1-heptene, 1-octene, and 1-decene (Atki ! nson, 1997a). O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.500 ! RCHO O3K6 0.500 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 7.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 12:07:43 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.532 ! RO2-R. N3NR 0.468 ! RO2-N. N3R2 0.775 ! R2O2. N3N5 0.532 ! RNO3 N3XC 7.000 ! C bal. calc. N3XN 0.468 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 12:07:54 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3 ! ] = 5.60e-12 cm3 molec-1 s-1. Based on linear correlation between ln(kOH) an ! d ln(kO3P) for all alkenes for which kO3P data are available. Ln(kO3) = 19. ! 16 + ln(kOH) * 1.86, where kOH = 3.16e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK6 0.550 ! PROD2 OPXC 8.350 ! C bal. calc. ! O3P reaction generated Sun Aug 20 12:07:55 2000 PDT ! 1-C14E : CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3 ! K(OH) 3.160e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.632 ! RO2-R. OHNR 0.368 ! RO2-N. OHR2 0.390 ! R2O2. OHA1 0.374 ! HCHO OHA3 0.432 ! RCHO OHK6 0.201 ! PROD2 OHXC 8.921 ! C bal. calc. ! OH reaction generated Sun Aug 20 12:22:46 2000 PDT ! K(O3) 1.010e-17 ! kO3 from: Assigned for CH2=CH, based on average of 300K values for propene, ! 1-butene, 3-methyl-1-butene, 1-pentene, 1-hexene, 3-methyl-1-pentene, 3,3-di ! methyl-1-butene, 4-methyl-1-pentene, 1-heptene, 1-octene, and 1-decene (Atki ! nson, 1997a). O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.500 ! RCHO O3K6 0.500 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 8.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 12:22:47 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.528 ! RO2-R. N3NR 0.472 ! RO2-N. N3R2 0.773 ! R2O2. N3N5 0.528 ! RNO3 N3XC 8.000 ! C bal. calc. N3XN 0.472 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 12:23:00 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2 ! -CH3] = 5.60e-12 cm3 molec-1 s-1. Based on linear correlation between ln(kOH ! ) and ln(kO3P) for all alkenes for which kO3P data are available. Ln(kO3) = ! 19.16 + ln(kOH) * 1.86, where kOH = 3.16e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK6 0.550 ! PROD2 OPXC 9.350 ! C bal. calc. ! O3P reaction generated Sun Aug 20 12:23:01 2000 PDT ! 1-C15E : CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3 ! K(OH) 3.160e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.629 ! RO2-R. OHNR 0.371 ! RO2-N. OHR2 0.388 ! R2O2. OHA1 0.372 ! HCHO OHA3 0.430 ! RCHO OHK6 0.200 ! PROD2 OHXC 9.917 ! C bal. calc. ! OH reaction generated Sun Aug 20 12:41:22 2000 PDT ! K(O3) 1.010e-17 ! kO3 from: Assigned for CH2=CH, based on average of 300K values for propene, ! 1-butene, 3-methyl-1-butene, 1-pentene, 1-hexene, 3-methyl-1-pentene, 3,3-di ! methyl-1-butene, 4-methyl-1-pentene, 1-heptene, 1-octene, and 1-decene (Atki ! nson, 1997a). O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3A3 0.500 ! RCHO O3K6 0.500 ! PROD2 O3Z1 0.185 ! HCOOH O3XC 9.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 12:41:24 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.525 ! RO2-R. N3NR 0.475 ! RO2-N. N3R2 0.771 ! R2O2. N3N5 0.525 ! RNO3 N3XC 9.000 ! C bal. calc. N3XN 0.475 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 12:41:52 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2 ! -CH2-CH3] = 5.60e-12 cm3 molec-1 s-1. Based on linear correlation between ln ! (kOH) and ln(kO3P) for all alkenes for which kO3P data are available. Ln(kO ! 3) = 19.16 + ln(kOH) * 1.86, where kOH = 3.16e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK6 0.550 ! PROD2 OPXC 10.350 ! C bal. calc. ! O3P reaction generated Sun Aug 20 12:41:53 2000 PDT ! ISOBUTEN : CH2=C(CH3)-CH3 ! K(OH) 9.470e-12 -1.002 0.00 ! kOH from: Atkinson (1997a) OHRR 0.900 ! RO2-R. OHNR 0.100 ! RO2-N. OHA1 0.900 ! HCHO OHK3 0.900 ! ACET OHXC -0.200 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:03:42 2000 PDT ! K(O3) 2.700e-15 3.243 0.00 ! kO3 from: Atkinson (1997) O3RR 0.040 ! RO2-R. O3R2 0.627 ! R2O2. O3Q1 0.667 ! CCO-O2. O3HO 0.707 ! HO. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 1.333 ! HCHO O3K3 0.333 ! ACET O3Z1 0.123 ! HCOOH O3XC 0.000 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:03:43 2000 PDT ! K(N3) 3.320e-13 0.000 0.00 ! kNO3 from: K from Atkinson (1997). Temperature dependence assumed to be smal ! l. N3N2 0.644 ! NO2 N3NR 0.039 ! RO2-N. N3R2 0.961 ! R2O2. N3ME 0.316 ! C-O2. N3A1 0.644 ! HCHO N3K3 0.644 ! ACET N3XC 0.870 ! C bal. calc. N3XN 0.356 ! XN ! NO3 reaction generated Sun Aug 20 13:03:44 2000 PDT ! K(OP) 1.690e-11 ! kO3P for T=298 only. ! kO3P from: Atkinson (1997). Temperature dependence expected to be small. OPA3 0.400 ! RCHO OPK4 0.600 ! MEK OPXC 0.400 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:03:44 2000 PDT ! 2M-1-BUT : CH2=C(CH3)-CH2-CH3 ! K(OH) 1.140e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.935 ! RO2-R. OHNR 0.065 ! RO2-N. OHA1 0.935 ! HCHO OHK4 0.935 ! MEK OHXC -0.065 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:03:55 2000 PDT ! K(O3) 2.700e-15 3.037 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as isobutene O3RR 0.040 ! RO2-R. O3NR 0.026 ! RO2-N. O3R2 0.600 ! R2O2. O3Q1 0.558 ! CCO-O2. O3Q2 0.082 ! RCO-O2. O3HO 0.707 ! HO. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 0.749 ! HCHO O3A2 0.558 ! CCHO O3K4 0.333 ! MEK O3Z1 0.123 ! HCOOH O3XC -0.053 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:03:57 2000 PDT ! K(N3) 3.320e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.019 ! NO2 N3RR 0.916 ! RO2-R. N3NR 0.065 ! RO2-N. N3R2 0.935 ! R2O2. N3A1 0.019 ! HCHO N3A2 0.916 ! CCHO N3K4 0.019 ! MEK N3XC 2.682 ! C bal. calc. N3XN 0.981 ! XN ! NO3 reaction generated Sun Aug 20 13:03:59 2000 PDT ! K(OP) 1.875e-11 ! kO3P from: Total k [O3P + CH2=C(CH3)-CH2-CH3] = 1.87e-11 cm3 molec-1 s-1. Ba ! sed on linear correlation between ln(kOH) and ln(kO3P) for all alkenes for w ! hich kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kOH = ! 6.04e-11 cm3 molec-1 s-1. OPA3 0.400 ! RCHO OPK4 0.600 ! MEK OPXC 1.400 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:03:59 2000 PDT ! 23M1-BUT : CH2=C(CH3)-CH(CH3)-CH3 ! K(OH) 5.790e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.899 ! RO2-R. OHNR 0.101 ! RO2-N. OHR2 0.074 ! R2O2. OHA1 0.828 ! HCHO OHK3 0.071 ! ACET OHK4 0.902 ! MEK OHXC 0.746 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:04:11 2000 PDT ! K(O3) 2.700e-15 3.160 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as isobutene O3RR 0.040 ! RO2-R. O3NR 0.043 ! RO2-N. O3R2 0.583 ! R2O2. O3Q1 0.582 ! CCO-O2. O3Q2 0.042 ! RCO-O2. O3HO 0.707 ! HO. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 0.708 ! HCHO O3K3 0.582 ! ACET O3K4 0.333 ! MEK O3Z1 0.123 ! HCOOH O3XC 0.332 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:04:13 2000 PDT ! K(N3) 3.320e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.866 ! RO2-R. N3NR 0.134 ! RO2-N. N3R2 0.902 ! R2O2. N3K3 0.866 ! ACET N3XC 2.599 ! C bal. calc. N3XN 1.000 ! XN ! NO3 reaction generated Sun Aug 20 13:04:16 2000 PDT ! K(OP) 1.733e-11 ! kO3P from: Total k [O3P + CH2=C(CH3)-CH(CH3)-CH3] = 1.73e-11 cm3 molec-1 s-1 ! . Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes f ! or which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where k ! OH = 5.79e-11 cm3 molec-1 s-1. OPA3 0.400 ! RCHO OPK4 0.600 ! MEK OPXC 2.400 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:04:16 2000 PDT ! 2E1-BUT : CH2=C(CH2-CH3)-CH2-CH3 ! K(OH) 5.790e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHR2 0.000 ! R2O2. OHA1 0.902 ! HCHO OHK4 0.902 ! MEK OHXC 0.902 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:04:36 2000 PDT ! K(O3) 2.700e-15 3.160 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as isobutene O3RR 0.040 ! RO2-R. O3NR 0.043 ! RO2-N. O3R2 0.583 ! R2O2. O3Q2 0.623 ! RCO-O2. O3HO 0.707 ! HO. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 0.667 ! HCHO O3A2 0.623 ! CCHO O3K4 0.333 ! MEK O3Z1 0.123 ! HCOOH O3XC 0.290 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:04:37 2000 PDT ! K(N3) 3.320e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.009 ! NO2 N3RR 0.893 ! RO2-R. N3NR 0.098 ! RO2-N. N3R2 0.902 ! R2O2. N3A1 0.009 ! HCHO N3A2 0.893 ! CCHO N3K4 0.009 ! MEK N3N5 0.893 ! RNO3 N3XC -1.776 ! C bal. calc. N3XN 0.098 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:04:39 2000 PDT ! K(OP) 1.733e-11 ! kO3P from: Total k [O3P + CH2=C(CH2-CH3)-CH2-CH3] = 1.73e-11 cm3 molec-1 s-1 ! . Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes f ! or which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where k ! OH = 5.79e-11 cm3 molec-1 s-1. OPA3 0.400 ! RCHO OPK4 0.600 ! MEK OPXC 2.400 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:04:40 2000 PDT ! 2M1-C5E : CH2=C(CH3)-CH2-CH2-CH3 ! K(OH) 1.180e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHR2 0.000 ! R2O2. OHA1 0.902 ! HCHO OHK4 0.902 ! MEK OHXC 0.902 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:04:57 2000 PDT ! K(O3) 2.700e-15 3.075 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as isobutene O3RR 0.040 ! RO2-R. O3NR 0.043 ! RO2-N. O3R2 0.583 ! R2O2. O3Q1 0.556 ! CCO-O2. O3Q2 0.067 ! RCO-O2. O3HO 0.707 ! HO. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 0.734 ! HCHO O3A3 0.556 ! RCHO O3K4 0.333 ! MEK O3Z1 0.123 ! HCOOH O3XC 0.357 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:05:00 2000 PDT ! K(N3) 3.320e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.827 ! RO2-R. N3NR 0.173 ! RO2-N. N3R2 0.902 ! R2O2. N3A3 0.827 ! RCHO N3XC 2.480 ! C bal. calc. N3XN 1.000 ! XN ! NO3 reaction generated Sun Aug 20 13:05:03 2000 PDT ! K(OP) 1.999e-11 ! kO3P from: Total k [O3P + CH2=C(CH3)-CH2-CH2-CH3] = 2.00e-11 cm3 molec-1 s-1 ! . Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes f ! or which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where k ! OH = 6.25e-11 cm3 molec-1 s-1. OPA3 0.400 ! RCHO OPK4 0.600 ! MEK OPXC 2.400 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:05:04 2000 PDT ! 233M1BUT : CH2=C(CH3)-C(CH3)(CH3)-CH3 ! K(OH) 5.790e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.082 ! RO2-R. OHNR 0.166 ! RO2-N. OHR2 1.534 ! R2O2. OHTO 0.752 ! TBU-O. OHA1 0.082 ! HCHO OHK4 0.865 ! MEK OHXC 0.207 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:05:35 2000 PDT ! K(O3) 2.700e-15 3.426 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as isobutene O3RR 0.040 ! RO2-R. O3NR 0.065 ! RO2-N. O3R2 0.562 ! R2O2. O3Q2 0.602 ! RCO-O2. O3HO 0.707 ! HO. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 1.268 ! HCHO O3K4 0.333 ! MEK O3Z1 0.123 ! HCOOH O3XC 1.870 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:05:37 2000 PDT ! K(N3) 3.320e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3NR 0.169 ! RO2-N. N3R2 1.696 ! R2O2. N3TO 0.831 ! TBU-O. N3XC 3.492 ! C bal. calc. N3XN 1.000 ! XN ! NO3 reaction generated Sun Aug 20 13:05:39 2000 PDT ! K(OP) 1.733e-11 ! kO3P from: Total k [O3P + CH2=C(CH3)-C(CH3)(CH3)-CH3] = 1.73e-11 cm3 molec-1 ! s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all alken ! es for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, whe ! re kOH = 5.79e-11 cm3 molec-1 s-1. OPA3 0.400 ! RCHO OPK4 0.600 ! MEK OPXC 3.400 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:05:40 2000 PDT ! 3M2I1C4E : CH2=C(CH(CH3)-CH3)-CH(CH3)-CH3 ! K(OH) 5.790e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.822 ! RO2-R. OHNR 0.178 ! RO2-N. OHR2 0.125 ! R2O2. OHA1 0.701 ! HCHO OHK3 0.120 ! ACET OHK6 0.827 ! PROD2 OHXC 0.908 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:06:04 2000 PDT ! K(O3) 2.700e-15 3.972 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as isobutene O3RR 0.040 ! RO2-R. O3NR 0.090 ! RO2-N. O3R2 0.537 ! R2O2. O3Q2 0.577 ! RCO-O2. O3HO 0.707 ! HO. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 0.667 ! HCHO O3K3 0.577 ! ACET O3K6 0.333 ! PROD2 O3Z1 0.123 ! HCOOH O3XC 1.000 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:06:07 2000 PDT ! K(N3) 3.320e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.794 ! RO2-R. N3NR 0.206 ! RO2-N. N3R2 0.827 ! R2O2. N3K3 0.794 ! ACET N3N5 0.827 ! RNO3 N3XC -0.579 ! C bal. calc. N3XN 0.173 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:06:10 2000 PDT ! K(OP) 1.733e-11 ! kO3P from: Total k [O3P + CH2=C(CH(CH3)-CH3)-CH(CH3)-CH3] = 1.73e-11 cm3 mol ! ec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all a ! lkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, ! where kOH = 5.79e-11 cm3 molec-1 s-1. OPA3 0.400 ! RCHO OPK6 0.600 ! PROD2 OPXC 3.200 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:06:10 2000 PDT ! C-2-BUTE : CH3-CH=CH-CH3 ! K(OH) 1.100e-11 -0.968 0.00 ! kOH from: Atkinson (1997a) OHRR 0.965 ! RO2-R. OHNR 0.035 ! RO2-N. OHA2 1.930 ! CCHO OHXC -0.070 ! C bal. calc. ! OH reaction generated Sun Aug 20 17:19:03 2000 PDT ! K(O3) 3.220e-15 1.924 0.00 ! kO3 from: Atkinson (1997) O3ME 0.520 ! C-O2. O3HO 0.520 ! HO. O3CO 0.520 ! CO O3C2 0.140 ! CO2 O3A2 1.000 ! CCHO O3Z2 0.340 ! CCO-OH O3XX 0.140 ! INERT O3XC 0.140 ! C bal. calc. ! O3 reaction generated Sun Aug 20 17:19:03 2000 PDT ! K(N3) 1.100e-13 -0.687 0.00 ! kNO3 from: K from Atkinson (1997). A assumed to be the same as trans-2-buten ! e. N3N2 0.705 ! NO2 N3RR 0.215 ! RO2-R. N3NR 0.080 ! RO2-N. N3R2 0.705 ! R2O2. N3A2 1.410 ! CCHO N3N5 0.215 ! RNO3 N3XC -0.590 ! C bal. calc. N3XN 0.080 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 17:19:04 2000 PDT ! K(OP) 1.760e-11 ! kO3P for T=298 only. ! kO3P from: Atkinson (1997). Temperature dependence expected to be small. OPK4 1.000 ! MEK ! O3P reaction generated Sun Aug 20 17:19:05 2000 PDT ! T-2-BUTE : CH3-CH=CH(CH3) ! K(OH) 1.010e-11 -1.093 0.00 ! kOH from: Atkinson (1997a) OHRR 0.965 ! RO2-R. OHNR 0.035 ! RO2-N. OHA2 1.930 ! CCHO OHXC -0.070 ! C bal. calc. ! OH reaction generated Sun Aug 20 17:19:06 2000 PDT ! K(O3) 6.640e-15 2.104 0.00 ! kO3 from: Atkinson (1997) O3ME 0.520 ! C-O2. O3HO 0.520 ! HO. O3CO 0.520 ! CO O3C2 0.140 ! CO2 O3A2 1.000 ! CCHO O3Z2 0.340 ! CCO-OH O3XX 0.140 ! INERT O3XC 0.140 ! C bal. calc. ! O3 reaction generated Sun Aug 20 17:19:07 2000 PDT ! K(N3) 1.100e-13 -0.759 2.00 ! kNO3 from: Atkinson (1997) N3N2 0.705 ! NO2 N3RR 0.215 ! RO2-R. N3NR 0.080 ! RO2-N. N3R2 0.705 ! R2O2. N3A2 1.410 ! CCHO N3N5 0.215 ! RNO3 N3XC -0.590 ! C bal. calc. N3XN 0.080 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 17:19:08 2000 PDT ! K(OP) 2.180e-11 ! kO3P for T=298 only. ! kO3P from: Atkinson (1997). Temperature dependence expected to be small. OPK4 1.000 ! MEK ! O3P reaction generated Sun Aug 20 17:19:09 2000 PDT ! 2M-2-BUT : CH3-C(CH3)=CH-CH3 ! K(OH) 1.920e-11 -0.894 0.00 ! kOH from: Atkinson (1997a) OHRR 0.935 ! RO2-R. OHNR 0.065 ! RO2-N. OHA2 0.935 ! CCHO OHK3 0.935 ! ACET OHXC -0.065 ! C bal. calc. ! OH reaction generated Sun Aug 20 17:19:11 2000 PDT ! K(O3) 2.870e-15 1.162 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as average of isobu ! tene and 2,3-dimethyl-2-butene O3R2 0.700 ! R2O2. O3ME 0.156 ! C-O2. O3Q1 0.700 ! CCO-O2. O3HO 0.856 ! HO. O3CO 0.156 ! CO O3C2 0.042 ! CO2 O3A1 0.700 ! HCHO O3A2 0.700 ! CCHO O3K3 0.300 ! ACET O3Z2 0.102 ! CCO-OH O3XX 0.042 ! INERT O3XC 0.042 ! C bal. calc. ! O3 reaction generated Sun Aug 20 17:19:12 2000 PDT ! K(N3) 9.370e-12 0.000 0.00 ! kNO3 from: K from Atkinson (1997). Temperature dependence assumed to be smal ! l. N3N2 0.935 ! NO2 N3NR 0.065 ! RO2-N. N3R2 0.935 ! R2O2. N3A2 0.935 ! CCHO N3K3 0.935 ! ACET N3XC -0.065 ! C bal. calc. N3XN 0.065 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 17:19:14 2000 PDT ! K(OP) 5.100e-11 ! kO3P for T=298 only. ! kO3P from: Atkinson (1997). Temperature dependence expected to be small. OPK4 1.000 ! MEK OPXC 1.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 17:19:14 2000 PDT ! C-2-PENT : CH3-CH=CH-CH2-CH3 ! K(OH) 1.210e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.935 ! RO2-R. OHNR 0.065 ! RO2-N. OHA2 0.935 ! CCHO OHA3 0.935 ! RCHO OHXC -0.065 ! C bal. calc. ! OH reaction generated Sun Aug 20 17:19:17 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.057 ! RO2-R. O3ME 0.260 ! C-O2. O3HO 0.317 ! HO. O3CO 0.317 ! CO O3C2 0.070 ! CO2 O3A2 0.556 ! CCHO O3A3 0.500 ! RCHO O3Z2 0.170 ! CCO-OH O3Z3 0.444 ! RCO-OH O3XX 0.070 ! INERT O3XC 0.070 ! C bal. calc. ! O3 reaction generated Sun Aug 20 17:19:18 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.471 ! NO2 N3RR 0.395 ! RO2-R. N3NR 0.134 ! RO2-N. N3R2 0.753 ! R2O2. N3A2 0.481 ! CCHO N3A3 0.481 ! RCHO N3N5 0.386 ! RNO3 N3XC -0.519 ! C bal. calc. N3XN 0.143 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 17:19:22 2000 PDT ! K(OP) 1.700e-11 ! kO3P for T=298 only. ! kO3P from: Atkinson (1997). Temperature dependence expected to be small. OPK4 1.000 ! MEK OPXC 1.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 17:19:22 2000 PDT ! T-2-PENT : CH3-CH=CH(CH2-CH3) ! K(OH) 1.250e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.935 ! RO2-R. OHNR 0.065 ! RO2-N. OHA2 0.935 ! CCHO OHA3 0.935 ! RCHO OHXC -0.065 ! C bal. calc. ! OH reaction generated Sun Aug 20 17:19:25 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.057 ! RO2-R. O3ME 0.260 ! C-O2. O3HO 0.317 ! HO. O3CO 0.317 ! CO O3C2 0.070 ! CO2 O3A2 0.556 ! CCHO O3A3 0.500 ! RCHO O3Z2 0.170 ! CCO-OH O3Z3 0.444 ! RCO-OH O3XX 0.070 ! INERT O3XC 0.070 ! C bal. calc. ! O3 reaction generated Sun Aug 20 17:19:26 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.471 ! NO2 N3RR 0.395 ! RO2-R. N3NR 0.134 ! RO2-N. N3R2 0.753 ! R2O2. N3A2 0.481 ! CCHO N3A3 0.481 ! RCHO N3N5 0.386 ! RNO3 N3XC -0.519 ! C bal. calc. N3XN 0.143 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 17:19:30 2000 PDT ! K(OP) 2.226e-11 ! kO3P from: Total k [O3P + CH3-CH=CH(CH2-CH3)] = 2.23e-11 cm3 molec-1 s-1. Ba ! sed on linear correlation between ln(kOH) and ln(kO3P) for all alkenes for w ! hich kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kOH = ! 6.62e-11 cm3 molec-1 s-1. OPK4 1.000 ! MEK OPXC 1.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 17:19:30 2000 PDT ! 23M2-BUT : CH3-C(CH3)=C(CH3)-CH3 ! K(OH) 2.050e-11 -0.994 0.00 ! kOH from: Atkinson (1997), Ea estimated. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHK3 1.805 ! ACET OHXC -0.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 17:19:32 2000 PDT ! K(O3) 3.030e-15 0.584 0.00 ! kO3 from: Atkinson (1997) O3R2 1.000 ! R2O2. O3Q1 1.000 ! CCO-O2. O3HO 1.000 ! HO. O3A1 1.000 ! HCHO O3K3 1.000 ! ACET ! O3 reaction generated Sun Aug 20 17:19:33 2000 PDT ! K(N3) 5.720e-11 0.000 0.00 ! kNO3 from: K from Atkinson (1997). Temperature dependence assumed to be smal ! l. N3N2 0.902 ! NO2 N3NR 0.098 ! RO2-N. N3R2 0.902 ! R2O2. N3K3 1.805 ! ACET N3XC -0.000 ! C bal. calc. N3XN 0.098 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 17:19:35 2000 PDT ! K(OP) 7.640e-11 0.000 0.00 ! kO3P from: Atkinson (1997). Temperature dependence expected to be small. OPK4 1.000 ! MEK OPXC 2.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 17:19:35 2000 PDT ! 2M-2-C5E : CH3-C(CH3)=CH-CH2-CH3 ! K(OH) 1.660e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHR2 0.000 ! R2O2. OHA3 0.902 ! RCHO OHK3 0.902 ! ACET OHXC 0.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:07:53 2000 PDT ! K(O3) 3.480e-16 ! kO3 from: Assigned for CH=C, based on average of 300K values for 2-methyl-2- ! butene, cis-3-methyl-2-hexene, trans 3-methyl-2-hexene, 2,4,4-trimethyl-2-pe ! ntene, and 1-methyl cyclohexene (Atkinson, 1997a). O3RR 0.034 ! RO2-R. O3R2 0.700 ! R2O2. O3Q1 0.700 ! CCO-O2. O3HO 0.734 ! HO. O3CO 0.034 ! CO O3A1 0.700 ! HCHO O3A2 0.034 ! CCHO O3A3 0.700 ! RCHO O3K3 0.300 ! ACET O3Z3 0.266 ! RCO-OH O3XC 0.000 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:07:54 2000 PDT ! K(N3) 9.370e-12 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.391 ! NO2 N3RR 0.460 ! RO2-R. N3NR 0.149 ! RO2-N. N3R2 0.920 ! R2O2. N3A1 0.016 ! HCHO N3A3 0.845 ! RCHO N3K3 0.391 ! ACET N3N5 0.006 ! RNO3 N3XC 1.346 ! C bal. calc. N3XN 0.602 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:08:00 2000 PDT ! K(OP) 3.777e-11 ! kO3P from: Total k [O3P + CH3-C(CH3)=CH-CH2-CH3] = 3.78e-11 cm3 molec-1 s-1. ! Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes fo ! r which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kO ! H = 8.79e-11 cm3 molec-1 s-1. OPK4 1.000 ! MEK OPXC 2.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:08:00 2000 PDT ! C-2-C6E : CH3-CH=CH-CH2-CH2-CH3 ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHA2 0.902 ! CCHO OHA3 0.902 ! RCHO OHXC 0.902 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:08:22 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.040 ! RO2-R. O3NR 0.001 ! RO2-N. O3R2 0.000 ! R2O2. O3ME 0.260 ! C-O2. O3HO 0.301 ! HO. O3CO 0.301 ! CO O3C2 0.070 ! CO2 O3A2 0.500 ! CCHO O3A3 0.540 ! RCHO O3Z2 0.170 ! CCO-OH O3Z3 0.460 ! RCO-OH O3XX 0.070 ! INERT O3XC 1.025 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:08:24 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.120 ! NO2 N3RR 0.659 ! RO2-R. N3NR 0.221 ! RO2-N. N3R2 0.807 ! R2O2. N3A2 0.120 ! CCHO N3A3 0.134 ! RCHO N3N5 0.652 ! RNO3 N3XC 0.120 ! C bal. calc. N3XN 0.228 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:08:30 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH=CH-CH2-CH2-CH3] = 2.05e-11 cm3 molec-1 s-1. ! Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes fo ! r which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kO ! H = 6.34e-11 cm3 molec-1 s-1. OPK4 0.760 ! MEK OPK6 0.240 ! PROD2 OPXC 1.520 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:08:31 2000 PDT ! C-3-C6E : CH3-CH2-CH=CH-CH2-CH3 ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHR2 0.000 ! R2O2. OHA3 1.805 ! RCHO ! OH reaction generated Sun Aug 20 13:09:07 2000 PDT ! K(O3) 3.220e-15 1.816 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as cis-2-butene O3RR 0.113 ! RO2-R. O3HO 0.113 ! HO. O3CO 0.113 ! CO O3A2 0.113 ! CCHO O3A3 1.000 ! RCHO O3Z3 0.887 ! RCO-OH O3XC -0.000 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:09:08 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.284 ! NO2 N3RR 0.514 ! RO2-R. N3NR 0.202 ! RO2-N. N3R2 0.774 ! R2O2. N3A3 0.567 ! RCHO N3N5 0.514 ! RNO3 N3XC -0.000 ! C bal. calc. N3XN 0.202 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:09:11 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH=CH-CH2-CH3] = 2.05e-11 cm3 molec-1 s-1. ! Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes fo ! r which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kO ! H = 6.34e-11 cm3 molec-1 s-1. OPK4 0.760 ! MEK OPK6 0.240 ! PROD2 OPXC 1.520 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:09:11 2000 PDT ! C3M2-C5E : CH3-CH=C(CH3)-CH2-CH3 ! K(OH) 8.710e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHA2 0.902 ! CCHO OHK4 0.902 ! MEK OHXC -0.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:09:31 2000 PDT ! K(O3) 2.870e-15 1.096 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as average of isobu ! tene and 2,3-dimethyl-2-butene O3NR 0.028 ! RO2-N. O3R2 0.672 ! R2O2. O3ME 0.156 ! C-O2. O3Q1 0.586 ! CCO-O2. O3Q2 0.087 ! RCO-O2. O3HO 0.856 ! HO. O3CO 0.156 ! CO O3C2 0.042 ! CO2 O3A1 0.087 ! HCHO O3A2 1.286 ! CCHO O3K4 0.300 ! MEK O3Z2 0.102 ! CCO-OH O3XX 0.042 ! INERT O3XC -0.013 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:09:33 2000 PDT ! K(N3) 9.370e-12 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.872 ! NO2 N3RR 0.030 ! RO2-R. N3NR 0.098 ! RO2-N. N3R2 0.902 ! R2O2. N3A2 0.902 ! CCHO N3K4 0.872 ! MEK N3N5 0.030 ! RNO3 N3XC -0.060 ! C bal. calc. N3XN 0.098 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:09:35 2000 PDT ! K(OP) 3.709e-11 ! kO3P from: Total k [O3P + CH3-CH=C(CH3)-CH2-CH3] = 3.71e-11 cm3 molec-1 s-1. ! Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes fo ! r which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kO ! H = 8.71e-11 cm3 molec-1 s-1. OPK4 0.600 ! MEK OPK6 0.400 ! PROD2 OPXC 1.200 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:09:35 2000 PDT ! T-2-C6E : CH3-CH=CH(CH2-CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHA2 0.902 ! CCHO OHA3 0.902 ! RCHO OHXC 0.902 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:10:06 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.040 ! RO2-R. O3NR 0.001 ! RO2-N. O3R2 0.000 ! R2O2. O3ME 0.260 ! C-O2. O3HO 0.301 ! HO. O3CO 0.301 ! CO O3C2 0.070 ! CO2 O3A2 0.500 ! CCHO O3A3 0.540 ! RCHO O3Z2 0.170 ! CCO-OH O3Z3 0.460 ! RCO-OH O3XX 0.070 ! INERT O3XC 1.025 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:10:09 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.120 ! NO2 N3RR 0.659 ! RO2-R. N3NR 0.221 ! RO2-N. N3R2 0.807 ! R2O2. N3A2 0.120 ! CCHO N3A3 0.134 ! RCHO N3N5 0.652 ! RNO3 N3XC 0.120 ! C bal. calc. N3XN 0.228 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:10:17 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH=CH(CH2-CH2-CH3)] = 2.05e-11 cm3 molec-1 s-1 ! . Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes f ! or which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where k ! OH = 6.34e-11 cm3 molec-1 s-1. OPK4 0.760 ! MEK OPK6 0.240 ! PROD2 OPXC 1.520 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:10:17 2000 PDT ! T-3-C6E : CH3-CH2-CH=CH(CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHR2 0.000 ! R2O2. OHA3 1.805 ! RCHO ! OH reaction generated Sun Aug 20 13:10:54 2000 PDT ! K(O3) 6.640e-15 2.170 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as trans-2-butene O3RR 0.113 ! RO2-R. O3HO 0.113 ! HO. O3CO 0.113 ! CO O3A2 0.113 ! CCHO O3A3 1.000 ! RCHO O3Z3 0.887 ! RCO-OH O3XC -0.000 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:10:55 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.284 ! NO2 N3RR 0.514 ! RO2-R. N3NR 0.202 ! RO2-N. N3R2 0.774 ! R2O2. N3A3 0.567 ! RCHO N3N5 0.514 ! RNO3 N3XC -0.000 ! C bal. calc. N3XN 0.202 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:10:58 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH=CH(CH2-CH3)] = 2.05e-11 cm3 molec-1 s-1 ! . Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes f ! or which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where k ! OH = 6.34e-11 cm3 molec-1 s-1. OPK4 0.760 ! MEK OPK6 0.240 ! PROD2 OPXC 1.520 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:10:59 2000 PDT ! T3M2-C5E : CH3-CH=C{CH3}-CH2-CH3 ! K(OH) 8.710e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHA2 0.902 ! CCHO OHK4 0.902 ! MEK OHXC -0.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:11:18 2000 PDT ! K(O3) 2.870e-15 0.967 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as average of isobu ! tene and 2,3-dimethyl-2-butene O3NR 0.028 ! RO2-N. O3R2 0.672 ! R2O2. O3ME 0.156 ! C-O2. O3Q1 0.586 ! CCO-O2. O3Q2 0.087 ! RCO-O2. O3HO 0.856 ! HO. O3CO 0.156 ! CO O3C2 0.042 ! CO2 O3A1 0.087 ! HCHO O3A2 1.286 ! CCHO O3K4 0.300 ! MEK O3Z2 0.102 ! CCO-OH O3XX 0.042 ! INERT O3XC -0.013 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:11:20 2000 PDT ! K(N3) 9.370e-12 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.872 ! NO2 N3RR 0.030 ! RO2-R. N3NR 0.098 ! RO2-N. N3R2 0.902 ! R2O2. N3A2 0.902 ! CCHO N3K4 0.872 ! MEK N3N5 0.030 ! RNO3 N3XC -0.060 ! C bal. calc. N3XN 0.098 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:11:22 2000 PDT ! K(OP) 3.709e-11 ! kO3P from: Total k [O3P + CH3-CH=C{CH3}-CH2-CH3] = 3.71e-11 cm3 molec-1 s-1. ! Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes fo ! r which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kO ! H = 8.71e-11 cm3 molec-1 s-1. OPK4 0.600 ! MEK OPK6 0.400 ! PROD2 OPXC 1.200 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:11:23 2000 PDT ! T4M2-C5E : CH3-CH(CH3)-CH=CH-CH3 ! K(OH) 1.140e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHR2 0.017 ! R2O2. OHA2 0.885 ! CCHO OHA3 0.902 ! RCHO OHK3 0.016 ! ACET OHXC 0.883 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:11:43 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.039 ! RO2-R. O3NR 0.002 ! RO2-N. O3ME 0.260 ! C-O2. O3HO 0.301 ! HO. O3CO 0.301 ! CO O3C2 0.070 ! CO2 O3A2 0.500 ! CCHO O3A3 0.500 ! RCHO O3K3 0.039 ! ACET O3Z2 0.170 ! CCO-OH O3Z3 0.460 ! RCO-OH O3XX 0.070 ! INERT O3XC 1.023 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:11:45 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.197 ! NO2 N3RR 0.611 ! RO2-R. N3NR 0.192 ! RO2-N. N3R2 0.807 ! R2O2. N3A2 0.197 ! CCHO N3A3 0.585 ! RCHO N3K3 0.373 ! ACET N3N5 0.238 ! RNO3 N3XC 0.151 ! C bal. calc. N3XN 0.564 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:11:50 2000 PDT ! K(OP) 1.875e-11 ! kO3P from: Total k [O3P + CH3-CH(CH3)-CH=CH-CH3] = 1.87e-11 cm3 molec-1 s-1. ! Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes fo ! r which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kO ! H = 6.04e-11 cm3 molec-1 s-1. OPK4 0.880 ! MEK OPK6 0.120 ! PROD2 OPXC 1.760 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:11:51 2000 PDT ! 23M2-C5E : CH3-C(CH3)=C(CH3)-CH2-CH3 ! K(OH) 1.920e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRH 0.000 ! HO2. OHRR 0.865 ! RO2-R. OHNR 0.135 ! RO2-N. OHK3 0.865 ! ACET OHK4 0.865 ! MEK OHXC 0.135 ! C bal. calc. ! OH reaction generated Sun Aug 20 17:19:39 2000 PDT ! K(O3) 6.740e-16 ! kO3 from: Assigned for C=C, based on average of 300K values for 2,3-dimethyl ! -2-butene and 1,2-dimethyl cyclohexene (Atkinson, 1997a). O3NR 0.020 ! RO2-N. O3R2 0.980 ! R2O2. O3Q1 0.918 ! CCO-O2. O3Q2 0.062 ! RCO-O2. O3HO 1.000 ! HO. O3A1 0.562 ! HCHO O3A2 0.418 ! CCHO O3K3 0.500 ! ACET O3K4 0.500 ! MEK O3XC -0.039 ! C bal. calc. ! O3 reaction generated Sun Aug 20 17:19:41 2000 PDT ! K(N3) 5.720e-11 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.865 ! NO2 N3NR 0.135 ! RO2-N. N3R2 0.865 ! R2O2. N3K3 0.865 ! ACET N3K4 0.865 ! MEK N3XC 0.135 ! C bal. calc. N3XN 0.135 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 17:19:45 2000 PDT ! K(OP) 4.953e-11 ! kO3P from: Total k [O3P + CH3-C(CH3)=C(CH3)-CH2-CH3] = 4.95e-11 cm3 molec-1 ! s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all alkene ! s for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, wher ! e kOH = 1.02e-10 cm3 molec-1 s-1. OPK4 1.000 ! MEK OPXC 3.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 17:19:45 2000 PDT ! C-3-C7E : CH3-CH2-CH=CH-CH2-CH2-CH3 ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.865 ! RO2-R. OHNR 0.135 ! RO2-N. OHA3 1.730 ! RCHO OHXC 1.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:12:22 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.097 ! RO2-R. O3NR 0.001 ! RO2-N. O3R2 0.000 ! R2O2. O3HO 0.098 ! HO. O3CO 0.098 ! CO O3A2 0.057 ! CCHO O3A3 1.040 ! RCHO O3Z3 0.903 ! RCO-OH O3XC 0.955 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:12:24 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.082 ! NO2 N3RR 0.632 ! RO2-R. N3NR 0.286 ! RO2-N. N3R2 0.787 ! R2O2. N3A3 0.163 ! RCHO N3N5 0.632 ! RNO3 N3XC 1.000 ! C bal. calc. N3XN 0.286 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:12:32 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH=CH-CH2-CH2-CH3] = 2.05e-11 cm3 molec-1 ! s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all alkene ! s for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, wher ! e kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 1.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:12:33 2000 PDT ! T-2-C7E : CH3-CH=CH(CH2-CH2-CH2-CH3) ! K(OH) 1.270e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.864 ! RO2-R. OHNR 0.136 ! RO2-N. OHR2 0.005 ! R2O2. OHA2 0.859 ! CCHO OHA3 0.859 ! RCHO OHK6 0.005 ! PROD2 OHXC 1.859 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:14:01 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.023 ! RO2-R. O3NR 0.002 ! RO2-N. O3R2 0.019 ! R2O2. O3ME 0.260 ! C-O2. O3HO 0.285 ! HO. O3CO 0.285 ! CO O3C2 0.070 ! CO2 O3A2 0.500 ! CCHO O3A3 0.523 ! RCHO O3K6 0.475 ! PROD2 O3Z2 0.170 ! CCO-OH O3XX 0.070 ! INERT O3XC 0.615 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:14:03 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.013 ! NO2 N3RR 0.689 ! RO2-R. N3NR 0.299 ! RO2-N. N3R2 0.809 ! R2O2. N3A2 0.013 ! CCHO N3A3 0.013 ! RCHO N3N5 0.689 ! RNO3 N3XC 1.013 ! C bal. calc. N3XN 0.299 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:14:10 2000 PDT ! K(OP) 2.293e-11 ! kO3P from: Total k [O3P + CH3-CH=CH(CH2-CH2-CH2-CH3)] = 2.29e-11 cm3 molec-1 ! s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all alken ! es for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, whe ! re kOH = 6.73e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 1.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:14:10 2000 PDT ! T-3-C7E : CH3-CH2-CH=CH(CH2-CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.865 ! RO2-R. OHNR 0.135 ! RO2-N. OHA3 1.730 ! RCHO OHXC 1.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:15:54 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.097 ! RO2-R. O3NR 0.001 ! RO2-N. O3R2 0.000 ! R2O2. O3HO 0.098 ! HO. O3CO 0.098 ! CO O3A2 0.057 ! CCHO O3A3 1.040 ! RCHO O3Z3 0.903 ! RCO-OH O3XC 0.955 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:15:57 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.082 ! NO2 N3RR 0.632 ! RO2-R. N3NR 0.286 ! RO2-N. N3R2 0.787 ! R2O2. N3A3 0.163 ! RCHO N3N5 0.632 ! RNO3 N3XC 1.000 ! C bal. calc. N3XN 0.286 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:16:05 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH=CH(CH2-CH2-CH3)] = 2.05e-11 cm3 molec-1 ! s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all alken ! es for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, whe ! re kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 1.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:16:05 2000 PDT ! T44M2C5E : CH3-C(CH3)(CH3)-CH=CH-CH3 ! K(OH) 1.030e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.516 ! RO2-R. OHNR 0.149 ! RO2-N. OHR2 0.684 ! R2O2. OHTO 0.335 ! TBU-O. OHA2 0.516 ! CCHO OHA3 0.865 ! RCHO OHXC 1.475 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:17:34 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3NR 0.001 ! RO2-N. O3R2 0.024 ! R2O2. O3ME 0.260 ! C-O2. O3HO 0.285 ! HO. O3TO 0.024 ! TBU-O. O3CO 0.285 ! CO O3C2 0.070 ! CO2 O3A2 0.500 ! CCHO O3A3 0.500 ! RCHO O3Z2 0.170 ! CCO-OH O3Z3 0.475 ! RCO-OH O3XX 0.070 ! INERT O3XC 2.042 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:17:36 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.163 ! NO2 N3RR 0.205 ! RO2-R. N3NR 0.243 ! RO2-N. N3R2 1.234 ! R2O2. N3TO 0.389 ! TBU-O. N3A1 0.026 ! HCHO N3A2 0.142 ! CCHO N3A3 0.569 ! RCHO N3K3 0.022 ! ACET N3N5 0.204 ! RNO3 N3XC 1.070 ! C bal. calc. N3XN 0.633 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:17:45 2000 PDT ! K(OP) 1.552e-11 ! kO3P from: Total k [O3P + CH3-C(CH3)(CH3)-CH=CH-CH3] = 1.55e-11 cm3 molec-1 ! s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all alkene ! s for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, wher ! e kOH = 5.46e-11 cm3 molec-1 s-1. OPK4 1.000 ! MEK OPXC 3.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:17:45 2000 PDT ! C-4-C8E : CH3-CH2-CH2-CH=CH-CH2-CH2-CH3 ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.827 ! RO2-R. OHNR 0.173 ! RO2-N. OHA3 1.653 ! RCHO OHXC 2.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:18:06 2000 PDT ! K(O3) 3.220e-15 2.086 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as cis-2-butene O3RR 0.080 ! RO2-R. O3NR 0.002 ! RO2-N. O3R2 0.000 ! R2O2. O3HO 0.082 ! HO. O3CO 0.082 ! CO O3A3 1.080 ! RCHO O3Z3 0.919 ! RCO-OH O3XC 1.910 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:18:08 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.014 ! NO2 N3RR 0.634 ! RO2-R. N3NR 0.352 ! RO2-N. N3R2 0.781 ! R2O2. N3A3 0.028 ! RCHO N3N5 0.634 ! RNO3 N3XC 2.000 ! C bal. calc. N3XN 0.352 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:18:14 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH2-CH=CH-CH2-CH2-CH3] = 2.05e-11 cm3 mole ! c-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all al ! kenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, ! where kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 2.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:18:14 2000 PDT ! T22M3C6E : CH3-C(CH3)(CH3)-CH=CH(CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.432 ! RO2-R. OHNR 0.189 ! RO2-N. OHR2 0.773 ! R2O2. OHTO 0.379 ! TBU-O. OHA3 1.259 ! RCHO OHXC 1.953 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:19:42 2000 PDT ! K(O3) 6.640e-15 2.998 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as trans-2-butene O3RR 0.057 ! RO2-R. O3NR 0.001 ! RO2-N. O3R2 0.024 ! R2O2. O3HO 0.082 ! HO. O3TO 0.024 ! TBU-O. O3CO 0.082 ! CO O3A2 0.057 ! CCHO O3A3 1.000 ! RCHO O3Z3 0.918 ! RCO-OH O3XC 1.972 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:19:44 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.154 ! NO2 N3RR 0.193 ! RO2-R. N3NR 0.278 ! RO2-N. N3R2 1.175 ! R2O2. N3TO 0.375 ! TBU-O. N3A1 0.017 ! HCHO N3A2 0.011 ! CCHO N3A3 0.706 ! RCHO N3K3 0.002 ! ACET N3N5 0.183 ! RNO3 N3XC 1.948 ! C bal. calc. N3XN 0.664 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:19:54 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-C(CH3)(CH3)-CH=CH(CH2-CH3)] = 2.05e-11 cm3 mol ! ec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all a ! lkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, ! where kOH = 6.34e-11 cm3 molec-1 s-1. OPK4 0.880 ! MEK OPK6 0.120 ! PROD2 OPXC 3.760 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:19:54 2000 PDT ! T25M3C6E : CH3-CH(CH3)-CH=CH(CH(CH3)-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRH 0.000 ! HO2. OHRR 0.827 ! RO2-R. OHNR 0.173 ! RO2-N. OHA3 1.653 ! RCHO OHXC 2.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:20:40 2000 PDT ! K(O3) 6.640e-15 3.013 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as trans-2-butene O3RR 0.079 ! RO2-R. O3NR 0.003 ! RO2-N. O3HO 0.082 ! HO. O3CO 0.082 ! CO O3A3 1.000 ! RCHO O3K3 0.079 ! ACET O3Z3 0.919 ! RCO-OH O3XC 1.905 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:20:42 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.168 ! NO2 N3RR 0.550 ! RO2-R. N3NR 0.282 ! RO2-N. N3R2 0.762 ! R2O2. N3A3 0.636 ! RCHO N3K3 0.288 ! ACET N3N5 0.262 ! RNO3 N3XC 1.964 ! C bal. calc. N3XN 0.570 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:20:48 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH(CH3)-CH=CH(CH(CH3)-CH3)] = 2.05e-11 cm3 mol ! ec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all a ! lkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, ! where kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 2.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:20:49 2000 PDT ! T-3-C8E : CH3-CH2-CH=CH(CH2-CH2-CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.826 ! RO2-R. OHNR 0.174 ! RO2-N. OHR2 0.004 ! R2O2. OHA3 1.644 ! RCHO OHK6 0.004 ! PROD2 OHXC 2.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:22:06 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.080 ! RO2-R. O3NR 0.002 ! RO2-N. O3R2 0.019 ! R2O2. O3HO 0.082 ! HO. O3CO 0.082 ! CO O3A2 0.057 ! CCHO O3A3 1.023 ! RCHO O3K6 0.475 ! PROD2 O3Z3 0.444 ! RCO-OH O3XC 0.545 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:22:09 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.014 ! NO2 N3RR 0.634 ! RO2-R. N3NR 0.352 ! RO2-N. N3R2 0.781 ! R2O2. N3A3 0.027 ! RCHO N3N5 0.634 ! RNO3 N3XC 2.000 ! C bal. calc. N3XN 0.352 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:22:18 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH=CH(CH2-CH2-CH2-CH3)] = 2.05e-11 cm3 mol ! ec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all a ! lkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, ! where kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 2.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:22:18 2000 PDT ! T-4-C8E : CH3-CH2-CH2-CH=CH(CH2-CH2-CH3) ! K(OH) 1.290e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.827 ! RO2-R. OHNR 0.173 ! RO2-N. OHA3 1.653 ! RCHO OHXC 2.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:24:42 2000 PDT ! K(O3) 6.640e-15 2.285 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as trans-2-butene O3RR 0.080 ! RO2-R. O3NR 0.002 ! RO2-N. O3R2 0.000 ! R2O2. O3HO 0.082 ! HO. O3CO 0.082 ! CO O3A3 1.080 ! RCHO O3Z3 0.919 ! RCO-OH O3XC 1.910 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:24:43 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.014 ! NO2 N3RR 0.634 ! RO2-R. N3NR 0.352 ! RO2-N. N3R2 0.781 ! R2O2. N3A3 0.028 ! RCHO N3N5 0.634 ! RNO3 N3XC 2.000 ! C bal. calc. N3XN 0.352 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:24:49 2000 PDT ! K(OP) 2.360e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH2-CH=CH(CH2-CH2-CH3)] = 2.36e-11 cm3 mol ! ec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all a ! lkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, ! where kOH = 6.83e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 2.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:24:50 2000 PDT ! 244M2C5E : CH3-C(CH3)=CH-C(CH3)(CH3)-CH2-CH3 ! K(OH) 8.710e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.784 ! RO2-R. OHNR 0.216 ! RO2-N. OHR2 0.056 ! R2O2. OHA2 0.025 ! CCHO OHA3 0.784 ! RCHO OHK3 0.784 ! ACET OHXC 2.950 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:26:28 2000 PDT ! K(O3) 2.870e-15 1.788 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as average of isobu ! tene and 2,3-dimethyl-2-butene O3R2 0.700 ! R2O2. O3Q1 0.700 ! CCO-O2. O3HO 0.700 ! HO. O3A1 0.700 ! HCHO O3A3 0.700 ! RCHO O3K3 0.300 ! ACET O3Z3 0.300 ! RCO-OH O3XC 3.000 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:26:30 2000 PDT ! K(N3) 9.370e-12 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.524 ! NO2 N3RR 0.036 ! RO2-R. N3NR 0.440 ! RO2-N. N3R2 1.860 ! R2O2. N3A1 0.077 ! HCHO N3A2 0.530 ! CCHO N3A3 0.525 ! RCHO N3K3 0.492 ! ACET N3K4 0.032 ! MEK N3N5 0.035 ! RNO3 N3XC 1.832 ! C bal. calc. N3XN 0.441 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:26:46 2000 PDT ! K(OP) 3.709e-11 ! kO3P from: Total k [O3P + CH3-C(CH3)=CH-C(CH3)(CH3)-CH2-CH3] = 3.71e-11 cm3 ! molec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for al ! l alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1. ! 86, where kOH = 8.71e-11 cm3 molec-1 s-1. OPK4 0.600 ! MEK OPK6 0.400 ! PROD2 OPXC 4.200 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:26:47 2000 PDT ! T-4-C9E : CH3-CH2-CH2-CH=CH(CH2-CH2-CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.793 ! RO2-R. OHNR 0.207 ! RO2-N. OHR2 0.005 ! R2O2. OHA3 1.577 ! RCHO OHK6 0.004 ! PROD2 OHXC 3.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:27:56 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.063 ! RO2-R. O3NR 0.003 ! RO2-N. O3R2 0.019 ! R2O2. O3HO 0.066 ! HO. O3CO 0.066 ! CO O3A3 1.063 ! RCHO O3K6 0.475 ! PROD2 O3Z3 0.460 ! RCO-OH O3XC 1.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:28:00 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.005 ! NO2 N3RR 0.600 ! RO2-R. N3NR 0.395 ! RO2-N. N3R2 0.761 ! R2O2. N3A3 0.010 ! RCHO N3N5 0.600 ! RNO3 N3XC 3.000 ! C bal. calc. N3XN 0.395 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:28:11 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH2-CH=CH(CH2-CH2-CH2-CH3)] = 2.05e-11 cm3 ! molec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for a ! ll alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1 ! .86, where kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 3.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:28:12 2000 PDT ! 34E2-C6E : CH3-CH=C(CH2-CH3)-CH(CH2-CH3)-CH2-CH3 ! K(OH) 8.710e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.770 ! RO2-R. OHNR 0.230 ! RO2-N. OHA2 0.770 ! CCHO OHK6 0.770 ! PROD2 OHXC 2.460 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:31:06 2000 PDT ! K(O3) 2.870e-15 3.864 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as average of isobu ! tene and 2,3-dimethyl-2-butene O3NR 0.121 ! RO2-N. O3R2 0.579 ! R2O2. O3ME 0.156 ! C-O2. O3Q2 0.579 ! RCO-O2. O3HO 0.856 ! HO. O3CO 0.156 ! CO O3C2 0.042 ! CO2 O3A2 0.841 ! CCHO O3K4 0.438 ! MEK O3K6 0.300 ! PROD2 O3Z2 0.102 ! CCO-OH O3XX 0.042 ! INERT O3XC 1.745 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:31:10 2000 PDT ! K(N3) 9.370e-12 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.048 ! NO2 N3RR 0.629 ! RO2-R. N3NR 0.323 ! RO2-N. N3R2 1.057 ! R2O2. N3A2 0.314 ! CCHO N3A3 0.274 ! RCHO N3K4 0.354 ! MEK N3K6 0.048 ! PROD2 N3N5 0.699 ! RNO3 N3XC 0.717 ! C bal. calc. N3XN 0.253 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:31:23 2000 PDT ! K(OP) 3.709e-11 ! kO3P from: Total k [O3P + CH3-CH=C(CH2-CH3)-CH(CH2-CH3)-CH2-CH3] = 3.71e-11 ! cm3 molec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) fo ! r all alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) ! * 1.86, where kOH = 8.71e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 4.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:31:24 2000 PDT ! C-5-C10E : CH3-CH2-CH2-CH2-CH=CH-CH2-CH2-CH2-CH3 ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.768 ! RO2-R. OHNR 0.232 ! RO2-N. OHR2 0.010 ! R2O2. OHA3 1.519 ! RCHO OHK6 0.008 ! PROD2 OHXC 4.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:35:00 2000 PDT ! K(O3) 3.220e-15 1.948 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as cis-2-butene O3RR 0.047 ! RO2-R. O3NR 0.003 ! RO2-N. O3R2 0.038 ! R2O2. O3HO 0.050 ! HO. O3CO 0.050 ! CO O3A3 1.047 ! RCHO O3K6 0.950 ! PROD2 O3XC 1.090 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:35:02 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.577 ! RO2-R. N3NR 0.423 ! RO2-N. N3R2 0.749 ! R2O2. N3N5 0.577 ! RNO3 N3XC 4.000 ! C bal. calc. N3XN 0.423 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:35:09 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH2-CH2-CH=CH-CH2-CH2-CH2-CH3] = 2.05e-11 ! cm3 molec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) fo ! r all alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) ! * 1.86, where kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 4.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:35:09 2000 PDT ! T-4-C10E : CH3-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.768 ! RO2-R. OHNR 0.232 ! RO2-N. OHR2 0.010 ! R2O2. OHA3 1.519 ! RCHO OHK6 0.008 ! PROD2 OHXC 4.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:38:12 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.040 ! RO2-R. O3NR 0.001 ! RO2-N. O3R2 0.000 ! R2O2. O3HO 0.041 ! HO. O3CO 0.041 ! CO O3A3 1.040 ! RCHO O3K6 0.500 ! PROD2 O3Z3 0.460 ! RCO-OH O3XC 2.455 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:38:14 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.005 ! NO2 N3RR 0.573 ! RO2-R. N3NR 0.422 ! RO2-N. N3R2 0.749 ! R2O2. N3A3 0.010 ! RCHO N3N5 0.573 ! RNO3 N3XC 4.000 ! C bal. calc. N3XN 0.422 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:38:27 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH3)] = 2.05e-11 ! cm3 molec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) f ! or all alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) ! * 1.86, where kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 4.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:38:28 2000 PDT ! T-5-C11E : CH3-CH2-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.751 ! RO2-R. OHNR 0.249 ! RO2-N. OHR2 0.015 ! R2O2. OHA3 1.479 ! RCHO OHK6 0.011 ! PROD2 OHXC 5.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:42:36 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.023 ! RO2-R. O3NR 0.002 ! RO2-N. O3R2 0.019 ! R2O2. O3HO 0.025 ! HO. O3CO 0.025 ! CO O3A3 1.023 ! RCHO O3K6 0.975 ! PROD2 O3XC 2.045 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:42:39 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.560 ! RO2-R. N3NR 0.440 ! RO2-N. N3R2 0.742 ! R2O2. N3N5 0.560 ! RNO3 N3XC 5.000 ! C bal. calc. N3XN 0.440 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:42:52 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH3)] = 2.05 ! e-11 cm3 molec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3 ! P) for all alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln( ! kOH) * 1.86, where kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 5.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:42:53 2000 PDT ! T-5-C12E : CH3-CH2-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.741 ! RO2-R. OHNR 0.259 ! RO2-N. OHR2 0.015 ! R2O2. OHA3 1.461 ! RCHO OHK6 0.011 ! PROD2 OHXC 6.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:47:42 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.023 ! RO2-R. O3NR 0.002 ! RO2-N. O3R2 0.019 ! R2O2. O3HO 0.025 ! HO. O3CO 0.025 ! CO O3A3 1.023 ! RCHO O3K6 0.975 ! PROD2 O3XC 3.045 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:47:45 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.547 ! RO2-R. N3NR 0.453 ! RO2-N. N3R2 0.746 ! R2O2. N3N5 0.547 ! RNO3 N3XC 6.000 ! C bal. calc. N3XN 0.453 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:48:02 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH2-CH3)] = ! 2.05e-11 cm3 molec-1 s-1. Based on linear correlation between ln(kOH) and ln ! (kO3P) for all alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ! ln(kOH) * 1.86, where kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 6.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:48:03 2000 PDT ! T-5-C13E : CH3-CH2-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH2-CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.735 ! RO2-R. OHNR 0.265 ! RO2-N. OHR2 0.015 ! R2O2. OHA3 1.449 ! RCHO OHK6 0.011 ! PROD2 OHXC 7.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 13:54:03 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.023 ! RO2-R. O3NR 0.002 ! RO2-N. O3R2 0.019 ! R2O2. O3HO 0.025 ! HO. O3CO 0.025 ! CO O3A3 1.023 ! RCHO O3K6 0.975 ! PROD2 O3XC 4.045 ! C bal. calc. ! O3 reaction generated Sun Aug 20 13:54:06 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.538 ! RO2-R. N3NR 0.462 ! RO2-N. N3R2 0.753 ! R2O2. N3N5 0.538 ! RNO3 N3XC 7.000 ! C bal. calc. N3XN 0.462 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 13:54:27 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH2-CH2-CH3) ! ] = 2.05e-11 cm3 molec-1 s-1. Based on linear correlation between ln(kOH) an ! d ln(kO3P) for all alkenes for which kO3P data are available. Ln(kO3) = 19. ! 16 + ln(kOH) * 1.86, where kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 7.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 13:54:28 2000 PDT ! T-5-C14E : CH3-CH2-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.732 ! RO2-R. OHNR 0.268 ! RO2-N. OHR2 0.015 ! R2O2. OHA3 1.442 ! RCHO OHK6 0.011 ! PROD2 OHXC 8.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 14:02:03 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.023 ! RO2-R. O3NR 0.002 ! RO2-N. O3R2 0.019 ! R2O2. O3HO 0.025 ! HO. O3CO 0.025 ! CO O3A3 1.023 ! RCHO O3K6 0.975 ! PROD2 O3XC 5.045 ! C bal. calc. ! O3 reaction generated Sun Aug 20 14:02:06 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.533 ! RO2-R. N3NR 0.467 ! RO2-N. N3R2 0.753 ! R2O2. N3N5 0.533 ! RNO3 N3XC 8.000 ! C bal. calc. N3XN 0.467 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 14:02:29 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH2-CH2-CH2- ! CH3)] = 2.05e-11 cm3 molec-1 s-1. Based on linear correlation between ln(kOH ! ) and ln(kO3P) for all alkenes for which kO3P data are available. Ln(kO3) = ! 19.16 + ln(kOH) * 1.86, where kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 8.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 14:02:30 2000 PDT ! T-5-C15E : CH3-CH2-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3) ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.729 ! RO2-R. OHNR 0.271 ! RO2-N. OHR2 0.015 ! R2O2. OHA3 1.437 ! RCHO OHK6 0.010 ! PROD2 OHXC 9.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 14:12:18 2000 PDT ! K(O3) 1.150e-16 ! kO3 from: Assigned for CH=CH, based on average of 300K values for trans-2-bu ! tene, cis-2-butene, trans-3-hexene, cis-3-hexene, cis-4-octene, trans-4-octe ! ne, trans 2,5-dimethyl 3-hexene, trans 2,2-dimethyl 3-hexene, cis-5-decene, ! cyclohexene, and 4-methyl cyclohexene (Atkinson, 1997a). O3RR 0.023 ! RO2-R. O3NR 0.002 ! RO2-N. O3R2 0.019 ! R2O2. O3HO 0.025 ! HO. O3CO 0.025 ! CO O3A3 1.023 ! RCHO O3K6 0.975 ! PROD2 O3XC 6.045 ! C bal. calc. ! O3 reaction generated Sun Aug 20 14:12:21 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.530 ! RO2-R. N3NR 0.470 ! RO2-N. N3R2 0.752 ! R2O2. N3N5 0.530 ! RNO3 N3XC 9.000 ! C bal. calc. N3XN 0.470 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 14:12:50 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + CH3-CH2-CH2-CH2-CH=CH(CH2-CH2-CH2-CH2-CH2-CH2-CH2- ! CH2-CH3)] = 2.05e-11 cm3 molec-1 s-1. Based on linear correlation between ln ! (kOH) and ln(kO3P) for all alkenes for which kO3P data are available. Ln(kO ! 3) = 19.16 + ln(kOH) * 1.86, where kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 9.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 14:12:51 2000 PDT ! CYC-PNTE : *CH=CH-CH2-CH2-CH2-* ! K(OH) 1.250e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.935 ! RO2-R. OHNR 0.065 ! RO2-N. OHA3 0.935 ! RCHO OHXC 1.805 ! C bal. calc. ! OH reaction generated Sun Aug 20 14:24:42 2000 PDT ! K(O3) 1.800e-15 0.696 0.00 ! kO3 from: Atkinson (1997) O3NR 0.002 ! RO2-N. O3R2 0.048 ! R2O2. O3Q2 0.048 ! RCO-O2. O3HO 0.050 ! HO. O3CO 0.050 ! CO O3A3 0.950 ! RCHO O3XC 1.944 ! C bal. calc. ! O3 reaction generated Sun Aug 20 14:24:43 2000 PDT ! K(N3) 5.300e-13 0.000 0.00 ! kNO3 from: K from Atkinson (1997). Temperature dependence assumed to be smal ! l. N3N2 0.812 ! NO2 N3RR 0.064 ! RO2-R. N3NR 0.125 ! RO2-N. N3R2 0.949 ! R2O2. N3A3 0.787 ! RCHO N3MG 0.077 ! MGLY N3N5 0.012 ! RNO3 N3XC 1.590 ! C bal. calc. N3XN 0.177 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 14:24:46 2000 PDT ! K(OP) 2.100e-11 ! kO3P for T=298 only. ! kO3P from: Atkinson (1997). Temperature dependence expected to be small. OPK4 0.240 ! MEK OPK6 0.760 ! PROD2 OPXC -0.520 ! C bal. calc. ! O3P reaction generated Sun Aug 20 14:24:46 2000 PDT ! 1M-CC5E : *C(CH3)=CH-CH2-CH2-CH2-* ! K(OH) 8.710e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHR2 0.000 ! R2O2. OHA3 0.902 ! RCHO OHXC 2.707 ! C bal. calc. ! OH reaction generated Sun Aug 20 14:25:25 2000 PDT ! K(O3) 2.700e-15 0.825 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as isobutene O3NR 0.068 ! RO2-N. O3R2 0.632 ! R2O2. O3Q1 0.564 ! CCO-O2. O3Q2 0.068 ! RCO-O2. O3HO 0.700 ! HO. O3A1 0.068 ! HCHO O3A3 0.564 ! RCHO O3K6 0.300 ! PROD2 O3XC 0.699 ! C bal. calc. ! O3 reaction generated Sun Aug 20 14:25:27 2000 PDT ! K(N3) 9.370e-12 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.837 ! NO2 N3RR 0.052 ! RO2-R. N3NR 0.111 ! RO2-N. N3R2 0.979 ! R2O2. N3A3 0.812 ! RCHO N3BA 0.077 ! BACL N3XC 2.589 ! C bal. calc. N3XN 0.163 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 14:25:30 2000 PDT ! K(OP) 3.709e-11 ! kO3P from: Total k [O3P + *C(CH3)=CH-CH2-CH2-CH2-*] = 3.71e-11 cm3 molec-1 s ! -1. Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes ! for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where ! kOH = 8.71e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 ! O3P reaction generated Sun Aug 20 14:25:30 2000 PDT ! CYC-HEXE : *CH=CH-CH2-CH2-CH2-CH2-* ! K(OH) 1.260e-11 -0.994 0.00 ! kOH from: Atkinson (1997a), Ea estimated. OHRR 0.902 ! RO2-R. OHNR 0.098 ! RO2-N. OHA3 0.902 ! RCHO OHXC 2.707 ! C bal. calc. ! OH reaction generated Sun Aug 20 14:26:55 2000 PDT ! K(O3) 2.880e-15 2.112 0.00 ! kO3 from: Atkinson (1997) O3A3 1.000 ! RCHO O3XC 3.000 ! C bal. calc. ! O3 reaction generated Sun Aug 20 14:26:55 2000 PDT ! K(N3) 1.050e-12 0.346 0.00 ! kNO3 from: Atkinson (1997) N3N2 0.296 ! NO2 N3RR 0.539 ! RO2-R. N3NR 0.165 ! RO2-N. N3R2 0.401 ! R2O2. N3A3 0.341 ! RCHO N3N5 0.494 ! RNO3 N3XC 1.024 ! C bal. calc. N3XN 0.210 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 14:26:59 2000 PDT ! K(OP) 2.000e-11 ! kO3P for T=298 only. ! kO3P from: Atkinson (1997). Temperature dependence expected to be small. OPK6 1.000 ! PROD2 ! O3P reaction generated Sun Aug 20 14:27:00 2000 PDT ! 1M-CC6E : *C(CH3)=CH-CH2-CH2-CH2-CH2-* ! K(OH) 8.710e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.865 ! RO2-R. OHNR 0.135 ! RO2-N. OHR2 0.000 ! R2O2. OHA3 0.865 ! RCHO OHXC 3.595 ! C bal. calc. ! OH reaction generated Sun Aug 20 14:28:12 2000 PDT ! K(O3) 2.870e-15 1.690 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as average of isobu ! tene and 2,3-dimethyl-2-butene O3NR 0.095 ! RO2-N. O3R2 0.605 ! R2O2. O3Q1 0.540 ! CCO-O2. O3Q2 0.065 ! RCO-O2. O3HO 0.700 ! HO. O3A1 0.065 ! HCHO O3A3 0.540 ! RCHO O3K6 0.300 ! PROD2 O3XC 1.670 ! C bal. calc. ! O3 reaction generated Sun Aug 20 14:28:15 2000 PDT ! K(N3) 9.370e-12 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.729 ! NO2 N3RR 0.102 ! RO2-R. N3NR 0.169 ! RO2-N. N3R2 0.983 ! R2O2. N3A3 0.831 ! RCHO N3XC 3.492 ! C bal. calc. N3XN 0.271 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 14:28:20 2000 PDT ! K(OP) 9.000e-11 ! kO3P for T=298 only. ! kO3P from: Atkinson (1997). Temperature dependence expected to be small. OPK6 1.000 ! PROD2 OPXC 1.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 14:28:20 2000 PDT ! 4M-CC6E : *CH(CH3)-CH2-CH=CH-CH2-CH2-* ! K(OH) 6.340e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.865 ! RO2-R. OHNR 0.135 ! RO2-N. OHA3 0.865 ! RCHO OHXC 3.595 ! C bal. calc. ! OH reaction generated Sun Aug 20 14:30:05 2000 PDT ! K(O3) 2.880e-15 2.107 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as cyclohexene O3A3 1.000 ! RCHO O3XC 4.000 ! C bal. calc. ! O3 reaction generated Sun Aug 20 14:30:06 2000 PDT ! K(N3) 3.700e-13 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.264 ! NO2 N3RR 0.519 ! RO2-R. N3NR 0.218 ! RO2-N. N3R2 0.468 ! R2O2. N3A1 0.003 ! HCHO N3A2 0.003 ! CCHO N3A3 0.343 ! RCHO N3K6 0.003 ! PROD2 N3N5 0.440 ! RNO3 N3XC 2.000 ! C bal. calc. N3XN 0.296 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 14:30:18 2000 PDT ! K(OP) 2.052e-11 ! kO3P from: Total k [O3P + *CH(CH3)-CH2-CH=CH-CH2-CH2-*] = 2.05e-11 cm3 molec ! -1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all alk ! enes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, w ! here kOH = 6.34e-11 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 1.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 14:30:18 2000 PDT ! 12M-CC6E : *C(CH3)=C(CH3)-CH2-CH2-CH2-CH2-* ! K(OH) 1.054e-10 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.827 ! RO2-R. OHNR 0.173 ! RO2-N. OHK6 0.827 ! PROD2 OHXC 2.000 ! C bal. calc. ! OH reaction generated Sun Aug 20 14:33:21 2000 PDT ! K(O3) 3.030e-15 1.589 0.00 ! kO3 from: K of Atkinson (1997), A assumed to be the same as 2,3-dimethyl-2-b ! utene O3NR 0.173 ! RO2-N. O3R2 0.827 ! R2O2. O3Q1 0.738 ! CCO-O2. O3Q2 0.089 ! RCO-O2. O3HO 1.000 ! HO. O3A1 0.089 ! HCHO O3A3 0.738 ! RCHO O3XC 2.915 ! C bal. calc. ! O3 reaction generated Sun Aug 20 14:33:23 2000 PDT ! K(N3) 5.720e-11 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3N2 0.827 ! NO2 N3NR 0.173 ! RO2-N. N3R2 0.827 ! R2O2. N3K6 0.827 ! PROD2 N3XC 2.000 ! C bal. calc. N3XN 0.173 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 14:33:26 2000 PDT ! K(OP) 5.292e-11 ! kO3P from: Total k [O3P + *C(CH3)=C(CH3)-CH2-CH2-CH2-CH2-*] = 5.29e-11 cm3 m ! olec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all ! alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.8 ! 6, where kOH = 1.05e-10 cm3 molec-1 s-1. OPK6 1.000 ! PROD2 OPXC 2.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 14:33:26 2000 PDT ! 13-BUTDE : CH2=CH-CH=CH2 ! K(OH) 1.480e-11 -0.890 0.00 ! kOH from: Atkinson (1997a) OHRR 0.961 ! RO2-R. OHNR 0.039 ! RO2-N. OHA1 0.480 ! HCHO OHMA 0.480 ! METHACRO OHIP 0.480 ! ISO-PROD OHXC -1.039 ! C bal. calc. ! OH reaction generated Sun Aug 20 14:34:55 2000 PDT ! K(O3) 1.340e-14 4.537 0.00 ! kO3 from: Atkinson (1997) O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.190 ! CO2 O3A1 0.500 ! HCHO O3K6 0.125 ! PROD2 O3MA 0.500 ! METHACRO O3MV 0.375 ! MVK O3Z1 0.185 ! HCOOH O3XC -1.375 ! C bal. calc. ! O3 reaction generated Sun Aug 20 14:34:57 2000 PDT ! K(N3) 1.000e-13 0.000 0.00 ! kNO3 from: K from Atkinson (1997). Temperature dependence assumed to be smal ! l. N3RR 0.920 ! RO2-R. N3NR 0.080 ! RO2-N. N3MV 0.920 ! MVK N3XC -0.161 ! C bal. calc. N3XN 1.000 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 14:34:58 2000 PDT ! K(OP) 1.980e-11 ! kO3P for T=298 only. ! kO3P from: Atkinson (1997). Temperature dependence expected to be small. OPRH 0.250 ! HO2. OPRR 0.230 ! RO2-R. OPNR 0.020 ! RO2-N. OPCO 0.230 ! CO OPK6 0.750 ! PROD2 OPMA 0.230 ! METHACRO OPXC -1.770 ! C bal. calc. ! O3P reaction generated Sun Aug 20 14:35:00 2000 PDT ! ACYRACID : CH2=CH-CO-OH ! K(OH) 2.844e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 1.000 ! RO2-R. OHR2 0.000 ! R2O2. OHC2 0.015 ! CO2 OHA1 0.548 ! HCHO OHA2 0.015 ! CCHO OHA3 0.208 ! RCHO OHBA 0.229 ! BACL OHMG 0.548 ! MGLY OHXC -0.777 ! C bal. calc. ! OH reaction generated Sun Aug 20 15:50:01 2000 PDT ! K(O3) 1.010e-17 ! kO3 from: Assigned for CH2=CH, based on average of 300K values for propene, ! 1-butene, 3-methyl-1-butene, 1-pentene, 1-hexene, 3-methyl-1-pentene, 3,3-di ! methyl-1-butene, 4-methyl-1-pentene, 1-heptene, 1-octene, and 1-decene (Atki ! nson, 1997a). O3RH 0.110 ! HO2. O3HO 0.110 ! HO. O3CO 0.300 ! CO O3C2 0.115 ! CO2 O3A1 0.500 ! HCHO O3MG 0.500 ! MGLY O3Z1 0.185 ! HCOOH O3XX 0.450 ! INERT O3XC -0.050 ! C bal. calc. ! O3 reaction generated Sun Aug 20 15:50:01 2000 PDT ! K(N3) 2.760e-18 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 1.000 ! RO2-R. N3R2 0.000 ! R2O2. N3C2 0.062 ! CO2 N3A3 0.062 ! RCHO N3BA 0.938 ! BACL N3XC -1.000 ! C bal. calc. N3XN 1.000 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 15:50:02 2000 PDT ! K(OP) 4.605e-12 ! kO3P from: Total k [O3P + CH2=CH-CO-OH] = 4.60e-12 cm3 molec-1 s-1. Based on ! linear correlation between ln(kOH) and ln(kO3P) for all alkenes for which k ! O3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kOH = 2.84e ! -11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPZ3 0.550 ! RCO-OH OPXC -0.000 ! C bal. calc. ! O3P reaction generated Sun Aug 20 15:50:03 2000 PDT ! ME-ACRYL : CH2=CH-CO-O-CH3 ! K(OH) 2.844e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.948 ! RO2-R. OHNR 0.042 ! RO2-N. OHR2 0.085 ! R2O2. OHQ2 0.010 ! RCO-O2. OHCO 0.034 ! CO OHA1 0.681 ! HCHO OHA2 0.010 ! CCHO OHK6 0.051 ! PROD2 OHBA 0.216 ! BACL OHMG 0.681 ! MGLY OHXC -0.230 ! C bal. calc. ! OH reaction generated Sun Aug 20 15:50:54 2000 PDT ! K(O3) 1.010e-17 ! kO3 from: Assigned for CH2=CH, based on average of 300K values for propene, ! 1-butene, 3-methyl-1-butene, 1-pentene, 1-hexene, 3-methyl-1-pentene, 3,3-di ! methyl-1-butene, 4-methyl-1-pentene, 1-heptene, 1-octene, and 1-decene (Atki ! nson, 1997a). O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3MG 0.500 ! MGLY O3Z1 0.185 ! HCOOH O3XC 1.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 15:50:55 2000 PDT ! K(N3) 2.760e-18 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.916 ! RO2-R. N3NR 0.050 ! RO2-N. N3R2 0.292 ! R2O2. N3Q2 0.034 ! RCO-O2. N3CO 0.115 ! CO N3A3 0.034 ! RCHO N3BA 0.742 ! BACL N3N5 0.175 ! RNO3 N3XC -0.632 ! C bal. calc. N3XN 0.825 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 15:50:57 2000 PDT ! K(OP) 4.605e-12 ! kO3P from: Total k [O3P + CH2=CH-CO-O-CH3] = 4.60e-12 cm3 molec-1 s-1. Based ! on linear correlation between ln(kOH) and ln(kO3P) for all alkenes for whic ! h kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kOH = 2. ! 84e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK4 0.550 ! MEK OPXC 0.450 ! C bal. calc. ! O3P reaction generated Sun Aug 20 15:50:57 2000 PDT ! VIN-ACET : CH2=CH-O-CO-CH3 ! K(OH) 3.160e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.951 ! RO2-R. OHNR 0.039 ! RO2-N. OHR2 0.010 ! R2O2. OHQ2 0.010 ! RCO-O2. OHA1 0.872 ! HCHO OHA3 0.079 ! RCHO OHZ2 0.010 ! CCO-OH OHXX 0.872 ! INERT OHXC 1.734 ! C bal. calc. ! OH reaction generated Sun Aug 20 15:51:25 2000 PDT ! K(O3) 1.010e-17 ! kO3 from: Assigned for CH2=CH, based on average of 300K values for propene, ! 1-butene, 3-methyl-1-butene, 1-pentene, 1-hexene, 3-methyl-1-pentene, 3,3-di ! methyl-1-butene, 4-methyl-1-pentene, 1-heptene, 1-octene, and 1-decene (Atki ! nson, 1997a). O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3Z1 0.185 ! HCOOH O3XX 0.500 ! INERT O3XC 2.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 15:51:26 2000 PDT ! K(N3) 1.380e-14 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.063 ! RO2-R. N3NR 0.039 ! RO2-N. N3R2 0.897 ! R2O2. N3Q2 0.897 ! RCO-O2. N3Z2 0.897 ! CCO-OH N3XC -0.724 ! C bal. calc. N3XN 1.000 ! XN ! NO3 reaction generated Sun Aug 20 15:51:27 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=CH-O-CO-CH3] = 5.60e-12 cm3 molec-1 s-1. Based ! on linear correlation between ln(kOH) and ln(kO3P) for all alkenes for whic ! h kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kOH = 3. ! 16e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK4 0.550 ! MEK OPXC 0.450 ! C bal. calc. ! O3P reaction generated Sun Aug 20 15:51:27 2000 PDT ! MBUTENOL : CH2=CH-C(CH3)(OH)-CH3 ! K(OH) 8.200e-12 -1.212 0.00 ! kOH from: Rudich et al (1995), as recommended by Atkinson (personal communic ! ation, 2000). Good agreement with data of Ferronato et al (1998). OHRR 0.935 ! RO2-R. OHNR 0.065 ! RO2-N. OHA1 0.311 ! HCHO OHA2 0.624 ! CCHO OHA3 0.311 ! RCHO OHK3 0.624 ! ACET OHXC 0.246 ! C bal. calc. ! OH reaction generated Sun Aug 20 15:50:31 2000 PDT ! K(O3) 9.300e-18 ! kO3 for T=298 only. ! kO3 from: Average of 291K rate constant of Grosjean and Grosjean (1994) and ! the 298K rate constant of Fantechi et al (1998). O3RH 0.099 ! HO2. O3HO 0.099 ! HO. O3CO 0.365 ! CO O3C2 0.091 ! CO2 O3A1 0.300 ! HCHO O3A3 0.700 ! RCHO O3K3 0.015 ! ACET O3Z1 0.259 ! HCOOH O3Z3 0.285 ! RCO-OH O3XC 0.985 ! C bal. calc. ! O3 reaction generated Sun Aug 20 15:50:33 2000 PDT ! K(N3) 4.600e-14 0.795 0.00 ! kNO3 from: Rate expression of Rudich et al (1996), as recommended by Atkinso ! n (private communication, 2000). Reasonable agreement with data of Fantechi ! et al (1998). N3RR 0.935 ! RO2-R. N3NR 0.065 ! RO2-N. N3R2 0.000 ! R2O2. N3A3 0.935 ! RCHO N3K3 0.935 ! ACET N3XC -1.000 ! C bal. calc. N3XN 1.000 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 15:50:35 2000 PDT ! K(OP) 2.005e-11 ! kO3P from: Total k [O3P + CH2=CH-C(CH3)(OH)-CH3] = 2.01e-11 cm3 molec-1 s-1. ! Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes fo ! r which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kO ! H = 6.26e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK4 0.550 ! MEK OPXC 1.450 ! C bal. calc. ! O3P reaction generated Sun Aug 20 15:50:35 2000 PDT ! ET-ACRYL : CH2=CH-CO-O-CH2-CH3 ! K(OH) 2.844e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.523 ! RO2-R. OHNR 0.095 ! RO2-N. OHR2 0.852 ! R2O2. OHQ1 0.382 ! CCO-O2. OHA1 0.416 ! HCHO OHK6 0.400 ! PROD2 OHBA 0.089 ! BACL OHMG 0.416 ! MGLY OHXC -0.755 ! C bal. calc. ! OH reaction generated Sun Aug 20 15:51:43 2000 PDT ! K(O3) 1.010e-17 ! kO3 from: Assigned for CH2=CH, based on average of 300K values for propene, ! 1-butene, 3-methyl-1-butene, 1-pentene, 1-hexene, 3-methyl-1-pentene, 3,3-di ! methyl-1-butene, 4-methyl-1-pentene, 1-heptene, 1-octene, and 1-decene (Atki ! nson, 1997a). O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3MG 0.500 ! MGLY O3Z1 0.185 ! HCOOH O3XC 2.500 ! C bal. calc. ! O3 reaction generated Sun Aug 20 15:51:44 2000 PDT ! K(N3) 2.760e-18 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.194 ! RO2-R. N3NR 0.120 ! RO2-N. N3R2 1.533 ! R2O2. N3Q1 0.686 ! CCO-O2. N3BA 0.160 ! BACL N3N5 0.721 ! RNO3 N3XC -2.054 ! C bal. calc. N3XN 0.279 ! N bal. calc. ! NO3 reaction generated Sun Aug 20 15:51:47 2000 PDT ! K(OP) 4.605e-12 ! kO3P from: Total k [O3P + CH2=CH-CO-O-CH2-CH3] = 4.60e-12 cm3 molec-1 s-1. B ! ased on linear correlation between ln(kOH) and ln(kO3P) for all alkenes for ! which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kOH ! = 2.84e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK4 0.550 ! MEK OPXC 1.450 ! C bal. calc. ! O3P reaction generated Sun Aug 20 15:51:47 2000 PDT ! ME-MACRT : CH2=C(CH3)-CO-O-CH3 ! K(OH) 5.211e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.935 ! RO2-R. OHNR 0.065 ! RO2-N. OHA1 0.935 ! HCHO OHBA 0.935 ! BACL OHXC -0.065 ! C bal. calc. ! OH reaction generated Sun Aug 20 20:56:48 2000 PDT ! K(O3) 1.180e-17 ! kO3 from: Assigned for CH2=C, based on average of 300K values for isobutene, ! 2-methyl-1-butene, 23-dimethyl-1-butene, 2-ethyl-1-butene, 2-methyl-1-pente ! ne, 2,3,3-trimethyl-1-butene, and 3-methyl-2-isopropyl-1-butene (Atkinson, 1 ! 997a). O3RR 0.313 ! RO2-R. O3NR 0.026 ! RO2-N. O3R2 0.327 ! R2O2. O3Q2 0.367 ! RCO-O2. O3HO 0.707 ! HO. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 1.034 ! HCHO O3BA 0.333 ! BACL O3MG 0.273 ! MGLY O3Z1 0.123 ! HCOOH O3XC 0.221 ! C bal. calc. ! O3 reaction generated Sun Aug 20 20:56:49 2000 PDT ! K(N3) 6.640e-17 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.256 ! RO2-R. N3NR 0.083 ! RO2-N. N3R2 0.935 ! R2O2. N3Q2 0.661 ! RCO-O2. N3CO 0.169 ! CO N3N5 0.169 ! RNO3 N3XC 1.336 ! C bal. calc. N3XN 0.831 ! XN ! NO3 reaction generated Sun Aug 20 20:56:52 2000 PDT ! K(OP) 1.424e-11 ! kO3P from: Total k [O3P + CH2=C(CH3)-CO-O-CH3] = 1.42e-11 cm3 molec-1 s-1. B ! ased on linear correlation between ln(kOH) and ln(kO3P) for all alkenes for ! which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kOH ! = 5.21e-11 cm3 molec-1 s-1. OPA3 0.400 ! RCHO OPK4 0.600 ! MEK OPXC 1.400 ! C bal. calc. ! O3P reaction generated Sun Aug 20 20:56:52 2000 PDT ! BU-MACRT : CH2=C(CH3)-CO-O-CH2-CH2-CH2-CH3 ! K(OH) 5.211e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.765 ! RO2-R. OHNR 0.194 ! RO2-N. OHR2 0.164 ! R2O2. OHQ2 0.040 ! RCO-O2. OHA1 0.736 ! HCHO OHA3 0.003 ! RCHO OHK4 0.003 ! MEK OHK6 0.067 ! PROD2 OHBA 0.736 ! BACL OHXC 2.611 ! C bal. calc. ! OH reaction generated Sun Aug 20 20:56:59 2000 PDT ! K(O3) 1.180e-17 ! kO3 from: Assigned for CH2=C, based on average of 300K values for isobutene, ! 2-methyl-1-butene, 23-dimethyl-1-butene, 2-ethyl-1-butene, 2-methyl-1-pente ! ne, 2,3,3-trimethyl-1-butene, and 3-methyl-2-isopropyl-1-butene (Atkinson, 1 ! 997a). O3RR 0.286 ! RO2-R. O3NR 0.090 ! RO2-N. O3R2 0.291 ! R2O2. O3Q2 0.331 ! RCO-O2. O3HO 0.707 ! HO. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 0.997 ! HCHO O3BA 0.333 ! BACL O3MG 0.246 ! MGLY O3Z1 0.123 ! HCOOH O3XC 3.066 ! C bal. calc. ! O3 reaction generated Sun Aug 20 20:57:01 2000 PDT ! K(N3) 6.640e-17 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.252 ! RO2-R. N3NR 0.351 ! RO2-N. N3R2 1.444 ! R2O2. N3Q2 0.398 ! RCO-O2. N3A3 0.027 ! RCHO N3N5 0.567 ! RNO3 N3XC 1.219 ! C bal. calc. N3XN 0.433 ! XN ! NO3 reaction generated Sun Aug 20 20:57:08 2000 PDT ! K(OP) 1.424e-11 ! kO3P from: Total k [O3P + CH2=C(CH3)-CO-O-CH2-CH2-CH2-CH3] = 1.42e-11 cm3 mo ! lec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all ! alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86 ! , where kOH = 5.21e-11 cm3 molec-1 s-1. OPA3 0.400 ! RCHO OPK4 0.600 ! MEK OPXC 4.400 ! C bal. calc. ! O3P reaction generated Sun Aug 20 20:57:09 2000 PDT ! IBUMACRT : CH2=C(CH3)-CO-O-CH2-CH(CH3)-CH3 ! K(OH) 5.211e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.797 ! RO2-R. OHNR 0.192 ! RO2-N. OHR2 0.166 ! R2O2. OHQ2 0.011 ! RCO-O2. OHA1 0.736 ! HCHO OHK3 0.062 ! ACET OHK4 0.064 ! MEK OHK6 0.011 ! PROD2 OHBA 0.736 ! BACL OHXC 2.631 ! C bal. calc. ! OH reaction generated Sun Aug 20 20:57:14 2000 PDT ! K(O3) 1.180e-17 ! kO3 from: Assigned for CH2=C, based on average of 300K values for isobutene, ! 2-methyl-1-butene, 23-dimethyl-1-butene, 2-ethyl-1-butene, 2-methyl-1-pente ! ne, 2,3,3-trimethyl-1-butene, and 3-methyl-2-isopropyl-1-butene (Atkinson, 1 ! 997a). O3RR 0.286 ! RO2-R. O3NR 0.090 ! RO2-N. O3R2 0.291 ! R2O2. O3Q2 0.331 ! RCO-O2. O3HO 0.707 ! HO. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 0.997 ! HCHO O3BA 0.333 ! BACL O3MG 0.246 ! MGLY O3Z1 0.123 ! HCOOH O3XC 3.066 ! C bal. calc. ! O3 reaction generated Sun Aug 20 20:57:16 2000 PDT ! K(N3) 6.640e-17 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.523 ! RO2-R. N3NR 0.329 ! RO2-N. N3R2 1.464 ! R2O2. N3Q2 0.148 ! RCO-O2. N3K3 0.523 ! ACET N3N5 0.093 ! RNO3 N3XC 3.455 ! C bal. calc. N3XN 0.907 ! XN ! NO3 reaction generated Sun Aug 20 20:57:21 2000 PDT ! K(OP) 1.424e-11 ! kO3P from: Total k [O3P + CH2=C(CH3)-CO-O-CH2-CH(CH3)-CH3] = 1.42e-11 cm3 mo ! lec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO3P) for all ! alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86 ! , where kOH = 5.21e-11 cm3 molec-1 s-1. OPA3 0.400 ! RCHO OPK4 0.600 ! MEK OPXC 4.400 ! C bal. calc. ! O3P reaction generated Sun Aug 20 20:57:22 2000 PDT ! CL2IBUTE : CH2=C(CH2-Cl)-CH2-Cl ! K(OH) 3.160e-11 ! kOH for T=298 only. ! kOH from: Atkinson (1997a) OHRR 0.480 ! RO2-R. OHNR 0.039 ! RO2-N. OHR2 0.961 ! R2O2. OHCL 0.480 ! Cl. OHA1 0.961 ! HCHO OHK4 0.961 ! MEK OHXC -1.039 ! C bal. calc. ! OH reaction generated Sun Aug 20 20:57:58 2000 PDT ! K(O3) 3.900e-19 ! kO3 for T=298 only. ! kO3 from: Atkinson and Carter (1984) O3RR 0.040 ! RO2-R. O3R2 0.627 ! R2O2. O3HO 0.707 ! HO. O3CL 0.667 ! Cl. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 0.667 ! HCHO O3K4 0.333 ! MEK O3MG 0.667 ! MGLY O3Z1 0.123 ! HCOOH O3XC -0.333 ! C bal. calc. ! O3 reaction generated Sun Aug 20 20:57:59 2000 PDT ! K(N3) 1.000e-15 ! kNO3 for T=298 only. ! kNO3 from: Estimated by Atkinson based on NO3 + Allyl Chloride. N3NR 0.039 ! RO2-N. N3R2 1.921 ! R2O2. N3CL 0.961 ! Cl. N3A1 0.961 ! HCHO N3XC 2.803 ! C bal. calc. N3XN 1.000 ! XN ! NO3 reaction generated Sun Aug 20 20:58:01 2000 PDT ! K(OP) 5.604e-12 ! kO3P from: Total k [O3P + CH2=C(CH2-Cl)-CH2-Cl] = 5.60e-12 cm3 molec-1 s-1. ! Based on linear correlation between ln(kOH) and ln(kO3P) for all alkenes for ! which kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kOH ! = 3.16e-11 cm3 molec-1 s-1. OPA3 0.400 ! RCHO OPK4 0.600 ! MEK OPXC 0.400 ! C bal. calc. ! O3P reaction generated Sun Aug 20 20:58:02 2000 PDT ! 2ETHXACR : CH2=CH-CO-O-CH2-CH(CH2-CH3)-CH2-CH2-CH2-CH3 ! K(OH) 2.844e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRR 0.568 ! RO2-R. OHNR 0.424 ! RO2-N. OHR2 0.795 ! R2O2. OHQ2 0.008 ! RCO-O2. OHA1 0.320 ! HCHO OHA2 0.000 ! CCHO OHA3 0.000 ! RCHO OHK6 0.325 ! PROD2 OHBA 0.031 ! BACL OHMG 0.320 ! MGLY OHXC 5.076 ! C bal. calc. ! OH reaction generated Fri Sep 29 17:01:17 2000 PDT ! K(O3) 1.010e-17 ! kO3 from: Assigned for CH2=CH, based on average of 300K values for propene, ! 1-butene, 3-methyl-1-butene, 1-pentene, 1-hexene, 3-methyl-1-pentene, 3,3-di ! methyl-1-butene, 4-methyl-1-pentene, 1-heptene, 1-octene, and 1-decene (Atki ! nson, 1997a). O3RH 0.060 ! HO2. O3HO 0.060 ! HO. O3CO 0.250 ! CO O3C2 0.065 ! CO2 O3A1 0.500 ! HCHO O3MG 0.500 ! MGLY O3Z1 0.185 ! HCOOH O3XC 8.500 ! C bal. calc. ! O3 reaction generated Fri Sep 29 17:01:18 2000 PDT ! K(N3) 2.760e-18 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.430 ! RO2-R. N3NR 0.556 ! RO2-N. N3R2 1.381 ! R2O2. N3Q2 0.014 ! RCO-O2. N3A1 0.000 ! HCHO N3A2 0.001 ! CCHO N3A3 0.000 ! RCHO N3K6 0.122 ! PROD2 N3BA 0.054 ! BACL N3N5 0.442 ! RNO3 N3XC 4.020 ! C bal. calc. N3XN 0.558 ! N bal. calc. ! NO3 reaction generated Fri Sep 29 17:01:40 2000 PDT ! K(OP) 4.605e-12 ! kO3P from: Total k [O3P + CH2=CH-CO-O-CH2-CH(CH2-CH3)-CH2-CH2-CH2-CH3] = 4.6 ! 0e-12 cm3 molec-1 s-1. Based on linear correlation between ln(kOH) and ln(kO ! 3P) for all alkenes for which kO3P data are available. Ln(kO3) = 19.16 + ln ! (kOH) * 1.86, where kOH = 2.84e-11 cm3 molec-1 s-1. OPA3 0.450 ! RCHO OPK6 0.550 ! PROD2 OPXC 6.350 ! C bal. calc. ! O3P reaction generated Fri Sep 29 17:01:40 2000 PDT ! MACRACD : CH2=C(CH3)-CO-OH ! K(OH) 5.211e-11 ! kOH for T=300 only. ! kOH from: Estimated for T=300K. OHRH 0.000 ! HO2. OHRR 0.961 ! RO2-R. OHNR 0.039 ! RO2-N. OHC2 0.011 ! CO2 OHA1 0.950 ! HCHO OHK4 0.011 ! MEK OHBA 0.950 ! BACL OHXC -1.039 ! C bal. calc. ! OH reaction generated Wed Oct 11 10:56:58 2000 PDT ! K(O3) 1.180e-17 ! kO3 from: Assigned for CH2=C, based on average of 300K values for isobutene, ! 2-methyl-1-butene, 23-dimethyl-1-butene, 2-ethyl-1-butene, 2-methyl-1-pente ! ne, 2,3,3-trimethyl-1-butene, and 3-methyl-2-isopropyl-1-butene (Atkinson, 1 ! 997a). O3RR 0.325 ! RO2-R. O3R2 0.342 ! R2O2. O3Q2 0.382 ! RCO-O2. O3HO 0.707 ! HO. O3CO 0.167 ! CO O3C2 0.043 ! CO2 O3A1 1.049 ! HCHO O3BA 0.333 ! BACL O3MG 0.285 ! MGLY O3Z1 0.123 ! HCOOH O3XC -0.715 ! C bal. calc. ! O3 reaction generated Wed Oct 11 10:56:59 2000 PDT ! K(N3) 6.640e-17 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K. N3RR 0.961 ! RO2-R. N3NR 0.039 ! RO2-N. N3R2 0.000 ! R2O2. N3C2 0.961 ! CO2 N3XC 2.803 ! C bal. calc. N3XN 1.000 ! XN ! NO3 reaction generated Wed Oct 11 10:57:00 2000 PDT ! K(OP) 1.424e-11 ! kO3P from: Total k [O3P + CH2=C(CH3)-CO-OH] = 1.42e-11 cm3 molec-1 s-1. Base ! d on linear correlation between ln(kOH) and ln(kO3P) for all alkenes for whi ! ch kO3P data are available. Ln(kO3) = 19.16 + ln(kOH) * 1.86, where kOH = 5 ! .21e-11 cm3 molec-1 s-1. OPA3 0.400 ! RCHO OPZ3 0.600 ! RCO-OH OPXC 1.000 ! C bal. calc. ! O3P reaction generated Wed Oct 11 10:57:00 2000 PDT