MechGen ! Thu Jan 20 21:01:19 2000 PST ! PARMS 65 OHRR OHQM OHCO OHA1 OHA2 OHGL OHXC O3RH O3HO O3CO O3C2 O3A1 O3GL O3Z1 N3RR N3NR N3QM N3CO N3A3 N3XC N3XN OPA3 HVac HVQY HVRH HVME HVQM HVHO HVCO HVC2 HVA1 HVZ2 HVXX HVXC OHNR OHA3 O3ME O3A2 O3Z2 O3XX O3XC N3N2 N3R2 N3HN N3A2 N3GL OPMG OPXC HVA2 OHRH OHK6 OHMG O3MG N3A1 N3MG N3N5 HVQ2 O3RR O3Q2 O3Z3 N3RH HVQ1 OHK4 O3K4 HVK4 ! ! MechGen conditions : ! MechGen_version= SAPRC99C; temperature= 300.0; pressure= 1.0; O2_fac= 0.2094 ! 6; de_minimus_yield= 0.01; no_HORONO2_from_alkanes= 0; mech_asn_set= SAPRC-9 ! 8 Mechanistic Assignments; lumping= SAPRC-99B Lumping ! ACROLEIN : CH2=CH-CHO ! K(OH) 1.990e-11 0.000 0.00 ! kOH from: Recommended by Atkinson (1989) OHRR 0.250 ! RO2-R. OHQM 0.750 ! MA-RCO3. OHCO 0.167 ! CO OHA1 0.083 ! HCHO OHA2 0.167 ! CCHO OHGL 0.083 ! GLY OHXC -0.750 ! C bal. calc. ! OH reaction generated Thu Jan 20 20:50:38 2000 PST ! K(O3) 1.360e-15 5.006 0.00 ! kO3 from: Rate constant at 298K of 2.9e-19 recommended by Atkinson (1994). A ! ctivation energy assumed to be the same as used for methacrolein. O3RH 0.810 ! HO2. O3HO 0.310 ! HO. O3CO 1.000 ! CO O3C2 0.315 ! CO2 O3A1 0.500 ! HCHO O3GL 0.500 ! GLY O3Z1 0.185 ! HCOOH ! O3 reaction generated Thu Jan 20 20:50:38 2000 PST ! K(N3) 2.938e-15 ! kNO3 for T=300 only. ! kNO3 from: Estimated for T=300K N3RR 0.031 ! RO2-R. N3NR 0.002 ! RO2-N. N3QM 0.967 ! MA-RCO3. N3CO 0.031 ! CO N3A3 0.031 ! RCHO N3XC -1.003 ! C bal. calc. N3XN 1.000 ! N bal. calc. ! NO3 reaction generated Thu Jan 20 20:50:39 2000 PST ! K(OP) 2.367e-12 ! kO3P from: 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 = 1.99e-11 cm3 molec-1 s-1. OPA3 1.000 ! RCHO ! O3P reaction generated Thu Jan 20 20:50:39 2000 PST ! HVac 1.0 ! ACROLEIN HVQY 2.00e-3 HVRH 1.010 ! HO2. HVME 0.172 ! C-O2. HVQM 0.330 ! MA-RCO3. HVHO 0.172 ! HO. HVCO 1.182 ! CO HVC2 0.046 ! CO2 HVA1 0.340 ! HCHO HVZ2 0.112 ! CCO-OH HVXX 0.046 ! INERT HVXC -0.284 ! C bal. calc. ! HV reaction generated Thu Jan 20 20:50:40 2000 PST ! CROTALD : CH3-CH=CH(CHO) ! K(OH) 3.640e-11 ! kOH for T=298 only. ! kOH from: Atkinson et al (1983). OHRR 0.528 ! RO2-R. OHNR 0.022 ! RO2-N. OHQM 0.450 ! MA-RCO3. OHCO 0.032 ! CO OHA2 0.497 ! CCHO OHA3 0.032 ! RCHO OHGL 0.497 ! GLY OHXC -0.043 ! C bal. calc. ! OH reaction generated Thu Jan 20 20:50:41 2000 PST ! K(O3) 9.000e-19 ! kO3 for T=298 only. ! kO3 from: Atkinson and Carter (1984) O3RH 0.750 ! HO2. O3ME 0.260 ! C-O2. O3HO 0.510 ! HO. O3CO 1.010 ! CO O3C2 0.320 ! CO2 O3A2 0.500 ! CCHO O3GL 0.500 ! GLY O3Z2 0.170 ! CCO-OH O3XX 0.070 ! INERT O3XC 0.070 ! C bal. calc. ! O3 reaction generated Thu Jan 20 20:50:42 2000 PST ! K(N3) 5.120e-15 ! kNO3 for T=298 only. ! kNO3 from: Atkinson et al (1987) N3N2 0.129 ! NO2 N3RR 0.376 ! RO2-R. N3NR 0.044 ! RO2-N. N3R2 0.129 ! R2O2. N3QM 0.450 ! MA-RCO3. N3CO 0.253 ! CO N3HN 0.450 ! HNO3 N3A2 0.129 ! CCHO N3A3 0.376 ! RCHO N3GL 0.129 ! GLY N3XC 0.035 ! C bal. calc. N3XN 0.421 ! N bal. calc. ! NO3 reaction generated Thu Jan 20 20:50:43 2000 PST ! K(OP) 7.294e-12 ! kO3P from: 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 = 3.64e-11 cm3 molec-1 s-1. OPA3 0.880 ! RCHO OPMG 0.120 ! MGLY OPXC 1.000 ! C bal. calc. ! O3P reaction generated Thu Jan 20 20:50:44 2000 PST ! HVac 1.0 ! ACROLEIN HVQY 4.10e-3 HVRH 2.000 ! HO2. HVCO 2.000 ! CO HVA2 1.000 ! CCHO ! HV reaction generated Thu Jan 20 20:50:44 2000 PST ! HOMACR : CH2=C(CHO)-CH2-OH ! K(OH) 4.300e-11 ! kOH for T=298 only. ! kOH from: Estimated by Carter and Atkinson (1996). OHRH 0.000 ! HO2. OHRR 0.596 ! RO2-R. OHNR 0.024 ! RO2-N. OHQM 0.380 ! MA-RCO3. OHCO 0.444 ! CO OHA1 0.151 ! HCHO OHK6 0.444 ! PROD2 OHMG 0.151 ! MGLY OHXC -1.382 ! C bal. calc. ! OH reaction generated Thu Jan 20 20:50:50 2000 PST ! K(O3) 1.360e-15 4.200 0.00 ! kO3 from: Rate constant estimated by Carter and Atkinson (1996) O3RH 0.208 ! HO2. O3HO 0.208 ! HO. O3CO 0.450 ! CO O3C2 0.117 ! CO2 O3A1 0.100 ! HCHO O3MG 1.000 ! MGLY O3Z1 0.333 ! HCOOH ! O3 reaction generated Thu Jan 20 20:50:51 2000 PST ! K(N3) 1.500e-12 3.430 0.00 ! kNO3 from: Rate constant assumed to be the same as for methacrolein (Carter ! and Atkinson, 1996) N3RR 0.480 ! RO2-R. N3NR 0.020 ! RO2-N. N3QM 0.500 ! MA-RCO3. N3CO 0.452 ! CO N3HN 0.500 ! HNO3 N3A1 0.028 ! HCHO N3MG 0.028 ! MGLY N3N5 0.452 ! RNO3 N3XC -1.396 ! C bal. calc. N3XN 0.048 ! N bal. calc. ! NO3 reaction generated Thu Jan 20 20:50:51 2000 PST ! K(OP) 9.951e-12 ! kO3P from: 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 = 4.30e-11 cm3 molec-1 s-1. OPA3 1.000 ! RCHO OPXC 1.000 ! C bal. calc. ! O3P reaction generated Thu Jan 20 20:50:52 2000 PST ! HVac 1.0 ! ACROLEIN HVQY 4.10e-3 HVRH 1.000 ! HO2. HVQ2 1.000 ! RCO-O2. HVCO 1.000 ! CO HVA1 1.000 ! HCHO HVXC -1.000 ! C bal. calc. ! HV reaction generated Thu Jan 20 20:50:52 2000 PST ! IP-MHY1 : CH3-C(CHO)=CH(CH2-OH) ! K(OH) 7.000e-11 ! kOH for T=298 only. ! kOH from: Estimated by Carter and Atkinson (1996). OHRR 0.701 ! RO2-R. OHNR 0.049 ! RO2-N. OHQM 0.250 ! MA-RCO3. OHCO 0.425 ! CO OHA2 0.276 ! CCHO OHK6 0.425 ! PROD2 OHMG 0.276 ! MGLY OHXC -0.649 ! C bal. calc. ! OH reaction generated Thu Jan 20 20:52:43 2000 PST ! K(O3) 1.000e-17 ! kO3 for T=298 only. ! kO3 from: Rate constant estimated by Carter and Atkinson (1996) O3RH 0.002 ! HO2. O3RR 0.100 ! RO2-R. O3Q2 0.100 ! RCO-O2. O3HO 0.202 ! HO. O3CO 0.102 ! CO O3A1 0.202 ! HCHO O3A2 0.100 ! CCHO O3MG 0.900 ! MGLY O3Z3 0.798 ! RCO-OH O3XC -0.898 ! C bal. calc. ! O3 reaction generated Thu Jan 20 20:52:44 2000 PST ! K(N3) 1.000e-13 ! kNO3 for T=298 only. ! kNO3 from: Rate constant estimated by Carter and Atkinson (1996). N3RH 0.000 ! HO2. N3RR 0.935 ! RO2-R. N3NR 0.065 ! RO2-N. N3CO 0.935 ! CO N3N5 0.935 ! RNO3 N3XC -1.935 ! C bal. calc. N3XN 0.065 ! N bal. calc. ! NO3 reaction generated Thu Jan 20 20:52:45 2000 PST ! K(OP) 2.468e-11 ! kO3P from: 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 = 7.00e-11 cm3 molec-1 s-1. OPA3 1.000 ! RCHO OPXC 2.000 ! C bal. calc. ! O3P reaction generated Thu Jan 20 20:52:45 2000 PST ! HVac 1.0 ! ACROLEIN HVQY 4.10e-3 HVRH 1.000 ! HO2. HVQ1 1.000 ! CCO-O2. HVCO 1.000 ! CO HVA2 1.000 ! CCHO ! HV reaction generated Thu Jan 20 20:52:45 2000 PST ! IP-MHY2 : CH3-C(CHO)=CH-CH2-OH ! K(OH) 7.000e-11 ! kOH for T=298 only. ! kOH from: Estimated by Carter and Atkinson (1996). OHRR 0.701 ! RO2-R. OHNR 0.049 ! RO2-N. OHQM 0.250 ! MA-RCO3. OHCO 0.425 ! CO OHA2 0.276 ! CCHO OHK6 0.425 ! PROD2 OHMG 0.276 ! MGLY OHXC -0.649 ! C bal. calc. ! OH reaction generated Thu Jan 20 20:52:47 2000 PST ! K(O3) 1.000e-17 ! kO3 for T=298 only. ! kO3 from: Rate constant estimated by Carter and Atkinson (1996) O3RH 0.002 ! HO2. O3RR 0.100 ! RO2-R. O3Q2 0.100 ! RCO-O2. O3HO 0.202 ! HO. O3CO 0.102 ! CO O3A1 0.202 ! HCHO O3A2 0.100 ! CCHO O3MG 0.900 ! MGLY O3Z3 0.798 ! RCO-OH O3XC -0.898 ! C bal. calc. ! O3 reaction generated Thu Jan 20 20:52:48 2000 PST ! K(N3) 1.000e-13 ! kNO3 for T=298 only. ! kNO3 from: Rate constant estimated by Carter and Atkinson (1996). N3RH 0.000 ! HO2. N3RR 0.935 ! RO2-R. N3NR 0.065 ! RO2-N. N3CO 0.935 ! CO N3N5 0.935 ! RNO3 N3XC -1.935 ! C bal. calc. N3XN 0.065 ! N bal. calc. ! NO3 reaction generated Thu Jan 20 20:52:49 2000 PST ! K(OP) 2.468e-11 ! kO3P from: 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 = 7.00e-11 cm3 molec-1 s-1. OPA3 1.000 ! RCHO OPXC 2.000 ! C bal. calc. ! O3P reaction generated Thu Jan 20 20:52:49 2000 PST ! HVac 1.0 ! ACROLEIN HVQY 4.10e-3 HVRH 1.000 ! HO2. HVQ1 1.000 ! CCO-O2. HVCO 1.000 ! CO HVA2 1.000 ! CCHO ! HV reaction generated Thu Jan 20 20:52:50 2000 PST ! IP-HMY : HCO-CH=C(CH3)-CH2-OH ! K(OH) 7.000e-11 ! kOH for T=298 only. ! kOH from: Estimated by Carter and Atkinson (1996). OHRR 0.701 ! RO2-R. OHNR 0.049 ! RO2-N. OHQM 0.250 ! MA-RCO3. OHCO 0.016 ! CO OHA1 0.042 ! HCHO OHA3 0.057 ! RCHO OHK4 0.644 ! MEK OHGL 0.644 ! GLY OHXC -0.385 ! C bal. calc. ! OH reaction generated Thu Jan 20 20:52:51 2000 PST ! K(O3) 1.000e-17 ! kO3 for T=298 only. ! kO3 from: Rate constant estimated by Carter and Atkinson (1996) O3RH 1.442 ! HO2. O3RR 0.004 ! RO2-R. O3Q2 0.004 ! RCO-O2. O3HO 0.550 ! HO. O3CO 1.350 ! CO O3C2 0.450 ! CO2 O3A1 0.004 ! HCHO O3K4 0.900 ! MEK O3GL 0.100 ! GLY O3MG 0.096 ! MGLY O3XC -0.904 ! C bal. calc. ! O3 reaction generated Thu Jan 20 20:52:53 2000 PST ! K(N3) 1.000e-13 ! kNO3 for T=298 only. ! kNO3 from: Rate constant estimated by Carter and Atkinson (1996). N3RR 0.935 ! RO2-R. N3NR 0.065 ! RO2-N. N3A1 0.935 ! HCHO N3A3 0.935 ! RCHO N3XC 0.870 ! C bal. calc. N3XN 1.000 ! N bal. calc. ! NO3 reaction generated Thu Jan 20 20:52:53 2000 PST ! K(OP) 2.468e-11 ! kO3P from: 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 = 7.00e-11 cm3 molec-1 s-1. OPA3 0.600 ! RCHO OPMG 0.400 ! MGLY OPXC 2.000 ! C bal. calc. ! O3P reaction generated Thu Jan 20 20:52:54 2000 PST ! HVac 1.0 ! ACROLEIN HVQY 4.10e-3 HVRH 2.000 ! HO2. HVCO 2.000 ! CO HVK4 1.000 ! MEK HVXC -1.000 ! C bal. calc. ! HV reaction generated Thu Jan 20 20:52:54 2000 PST