{SAPRC22 Standard 9/23 (vers K, Lumpmmodel=B) Created from SAPRC22std.xls 8-Sep-2023 13:45} #include atoms #DEFFIX O2 = IGNORE; {Oxygen} M = IGNORE; {Air} H2O = IGNORE; {Water} DUMMY = IGNORE; {Dummy species if no products} #DEFVAR O3 = IGNORE; {Ozone} NO = N + IGNORE; {Nitric Oxide} NO2 = N + IGNORE; {Nitrogen Dioxide} NO3 = N + IGNORE; {Nitrate Radical} N2O5 = 2N + IGNORE; {Nitrogen Pentoxide} HONO = N + IGNORE; {Nitrous Acid} HNO3 = N + IGNORE; {Nitric Acid} HNO4 = N + IGNORE; {Peroxynitric Acid} HO2H = IGNORE; {Hydrogen Peroxide} CO = C + IGNORE; {Carbon Monoxide} H2 = IGNORE; {Hydrogen Molecules} OH = IGNORE; {Hydroxyl Radicals} HO2 = IGNORE; {Hydroperoxide Radicals} SumRO2 = IGNORE; {Total peroxy radical concentration} SumRCO3 = IGNORE; {Total acyl peroxy radical concentration} BZO = 6C + IGNORE; {Phenoxy or substituted phenoxy radicals} CH4 = C + IGNORE; {Methane} ETHAN = 2C + IGNORE; {Ethane} PROP = 3C + IGNORE; {Propane} NC4 = 4C + IGNORE; {n-Butane} ETHEN = 2C + IGNORE; {Ethylene} PROPE = 3C + IGNORE; {Propene} ISOP = 5C + IGNORE; {Isoprene} BUT13 = 4C + IGNORE; {1,3-Butadiene} APINE = 10C + IGNORE; {a-Pinene} BPINE = 10C + IGNORE; {b-Pinene} ACETL = 2C + IGNORE; {Acetylene} BENZ = 6C + IGNORE; {Benzene} TOLU = 7C + IGNORE; {Toluene} OXYL = 8C + IGNORE; {o-Xylene} MXYL = 8C + IGNORE; {m-Xylene} PXYL = 8C + IGNORE; {p-Xylene} BZ123 = 9C + IGNORE; {1,2,3-Trimethyl Benzene} BZ124 = 9C + IGNORE; {1,2,4-Trimethyl Benzene} BZ135 = 9C + IGNORE; {1,3,5-Trimethyl Benzene} C2BEN = 8C + IGNORE; {Ethyl Benzene} MTBE = 5C + IGNORE; {Methyl t-Butyl Ether} HCHO = C + IGNORE; {Formaldehyde} MEOH = C + IGNORE; {Methanol} HCOOH = C + IGNORE; {Formic Acid} MEOOH = C + IGNORE; {Methyl Hydroperoxide} MECHO = 2C + IGNORE; {Acetaldehyde} ETOH = 2C + IGNORE; {Ethanol} GLY = 2C + IGNORE; {Glyoxal} GLCHO = 2C + IGNORE; {Glycolaldehyde} ETCHO = 3C + IGNORE; {Propionaldehyde} ACRO = 3C + IGNORE; {Acrolein} ACET = 3C + IGNORE; {Acetone} MEK = 4C + IGNORE; {Methyl ethyl ketone} MACR = 4C + IGNORE; {Methacrolein} MVK = 4C + IGNORE; {Methyl Vinyl Ketone} BUDAL = 4C + IGNORE; {2-Butene-1,4-dial} PHEN = 6C + IGNORE; {Phenol} ALK1 = 3C + IGNORE; {Saturated compounds that react only with OH, and have kOH between 1.4e-13 and 3.5e-13 cm3 molec-1 s-1} ALK2 = 4C + IGNORE; {Saturated compounds that have kOH between 3.5e-13 and 1.7e12 cm3 molec-1 s-1} ALK3 = 5C + IGNORE; {Saturated compounds that and have kOH between 1.7e-12 and 3.5e-12 cm3 molec-1 s-1} ALK4 = 5C + IGNORE; {Saturated compounds that and have kOH between 3.5e-12 and 6.0e-12 cm3 molec-1 s-1} ALK5 = 6C + IGNORE; {Saturated compounds that and have kOH greater than 6.0e-12 cm3 molec-1 s-1 and have fewer than 12 carbons+oxygens.} ALK6 = 13C + IGNORE; {Saturated compounds that and have kOH greater than 6.0e-12 cm3 molec-1 s-1 and have 12 or more carbons+oxygens.} OLE1 = 5C + IGNORE; {Alkenes other than ethene with kOH between 8e-12 and 6e-11} OLE2 = 5C + IGNORE; {Alkenes other than terpenes or 1,3-butadiene that have OH rate constants greater than 6e-12 cm3 molec-1 s-1.} OLE3 = 4C + IGNORE; {Alkenes other than terpenes or sesquiterpenes with only -CR=CH2 groups.} OLE4 = 5C + IGNORE; {Alkenes other than terpenes with non-conjugated -CH=CR- or -CR=CR- groups and possibly other double bonds and no double bonds in rings} TERP = 10C + IGNORE; {Lumped terpenes (C10H16 and at least one ring and alkene group)} SESQ = 15C + IGNORE; {Sesquiterpenes} BENX = 6C + IGNORE; {Benzene and substituted benzenes that react with kOH between 5e-13 and 5e-12 cm3 molec-1 s-1.} ARO1 = 10C + IGNORE; {Alkylbenzenes that react with kOH between 5e-12 and 1e-11 cm3 molec-1 s-1. Mostly alkylbenzenes with only one substituent} ARO2 = 9C + IGNORE; {Alkylbenzenes that react with kOH higher than 1e-11 cm3 molec-1 s-1. Mostly alkylbenzenes with more than one substituent} NAPS = 11C + IGNORE; {Naphthalenes, tetralins, and indans} FURNS = 4C + IGNORE; {Furans (mechanism based on furan)} STYRS = 8C + IGNORE; {Styrenes} AMINS = 3C + N + IGNORE; {Amines} TAMNS = 4C + N + IGNORE; {Amines bonded to a tertiary carbon (inhibiting)} RCHO = 5C + IGNORE; {C4+ saturated aldehydes with 9 or fewer carbons} OLEA1 = 7C + IGNORE; {Unsaturated aldehydes with C=C next to -CHO (mostly from aromatics)} OLEA2 = 8C + IGNORE; {Unsaturated aldehydes with C=C not next to the -CHO (mostly from aromatics)} KET2 = 5C + IGNORE; {Photoreactive saturated ketones} LVKS = 8C + IGNORE; {Ketones with at least 1 C=C double bond.} OLEP = 8C + IGNORE; {Non-photoreactive, non-hydrocarbon compounds with C=C double bonds} OACID = 2C + IGNORE; {Organic acids} PACID = 2C + IGNORE; {Organic peroxyacids} MGLY = 3C + IGNORE; {Methyl Glyoxal and other alpha-keto aldehydes} BACL = 4C + IGNORE; {Biacetyl and other alpha-diketones} CRES = 7C + IGNORE; {Cresols} XYNL = 8C + IGNORE; {Xylenols and higher alkylphenols} CATL = 7C + IGNORE; {Dihydroxy phenols} CATL3 = 7C + IGNORE; {Tri- and multi-hydroxy phenols} BALD = 7C + IGNORE; {Aromatic aldehydes (e.g., benzaldehyde)} NPHE = 6C + N + IGNORE; {Nitrophenols} RCNO3 = 6C + N + IGNORE; {Volatile organic carbonly nitrates} RHNO3 = 8C + N + IGNORE; {Volatile organic hydroxy nitrates} RANO3 = 9C + N + IGNORE; {Organic nitrates with peroxy groups (formed primarily from aromatics)} RPNO3 = 9C + N + IGNORE; {Organic nitrates with hydroperoxy groups} RDNO3 = 9C + 2N + IGNORE; {Volatile organic dinitrates} R1NO3 = 6C + N + IGNORE; {Other volatile organic nitrates that react with OH radicals slower than 5 x 10-12 cm3 molec-2 sec-1} R2NO3 = 9C + N + IGNORE; {Other volatile organic nitrates that react with OH radicals faster than 5 x 10-12 cm3 molec-2 sec-1} RAOOH = 8C + IGNORE; {Hydroperoxides with peroxy groups and with C=C double bonds (mainly hydroperoxides formed from reaction with NO with OH-aromatic-O2 adducts after peroxy cyclization)} RUOOH = 7C + IGNORE; {Hydroperoxides with C=C double bonds} HPCRB = 5C + IGNORE; {Unsaturated hydroperoxy carbonyls} ROOH = 4C + IGNORE; {Other hydroperoxides with 3+ carbons and vapor pressure greater than 1 ppb} AFG1 = 5C + IGNORE; {Monounsaturated 1,4-dialdehydes formed from aromatics} AFG2A = 5C + IGNORE; {Monounsaturated 1,4 aldehyde-ketones formed from aromatics, with at no substituents other than the aldehyde on the double bonds} AFG2B = 6C + IGNORE; {Monounsaturated 1,4 aldehyde-ketones formed from aromatics, with at least one substituent other than the aldehyde on a double bond} AFG3 = 6C + IGNORE; {Monounsaturated 1,4-diketone aromatic products} NAPPRD = 12C + IGNORE; {Phenolic and other products formed from naphthalenes.} IMINE = 2C + N + IGNORE; {Any compound with C=N bond. Assumed to rapidly hydrolize.} PHOT = 4C + IGNORE; {Unspecified photoreactive compounds such as nitrites or chloropicrin} MALAH = 4C + IGNORE; {Maleic anhydride (treated as unreactive)} NAMIN = 4C + 2N + IGNORE; {Nitramines (treated as unreactive)} PAN = 2C + N + IGNORE; {Peroxyacetyl nitrate} PAN2 = 4C + N + IGNORE; {Higher PAN analogues (saturated, no 2nd nitrate)} APANS = 4C + N + IGNORE; {PAN analogues formed from Methacrolein and other unsaturated PAN analogues.} PBZN = 7C + N + IGNORE; {PAN analogues formed from Aromatic Aldehydes} CLETHE = 2C + IGNORE; {Vinyl chloride (track consumption)} ACRLNT = 3C + N + IGNORE; {Acrylonitrile (track consumption)} PCE = 2C + IGNORE; {Perchloroethylene (track consumption)} PCLBEN = 6C + IGNORE; {p-dichlorobenzene (track consumption)} MECL2 = C + IGNORE; {Methylene chloride (track consumption)} ETBR2 = 2C + IGNORE; {Ethylene dibromide (track consumption)} ETCL2 = 2C + IGNORE; {Ethylene dichloride (track consumption)} ETOX = 2C + IGNORE; {Ethylene oxide (track consumption)} CHCL3 = C + IGNORE; {Chloroform (track consumption)} RNNO3 = 10C + N + IGNORE; {Organic nitrates with vapor pressure less than 1 ppb} OTHN = 12C + IGNORE; {Other organic products with vapor pressures less than 1 ppb} CO2 = C + IGNORE; {Carbon Dioxide} SO2 = IGNORE; {Sulfur Dioxide} SULF = IGNORE; {Sulfates (SO3 or H2SO4)} NROG = IGNORE; {Unreactive mass} #DEFSTS O3P = IGNORE; {Ground State Oxygen Atoms} O1D = IGNORE; {Excited Oxygen Atoms} MEO2 = C + IGNORE; {Methyl peroxy radicals} ETO2 = 2C + IGNORE; {Ethyl peroxy radicals} BZO2 = 6C + IGNORE; {Benzyl peroxy and substituted benzyl peroxy radicals} MECO3 = 2C + IGNORE; {Acetyl Peroxy Radicals (forms PAN)} R2CO3 = 4C + IGNORE; {Higher saturated peroxy acyl radicals (forms PAN2)} MACO3 = 4C + IGNORE; {Peroxyacyl radicals formed from methacrolein and other unsaturated aldehydes (forms MAPAN)} BZCO3 = 7C + IGNORE; {Peroxyacyl radical formed from Aromatic Aldehydes (forms PBZN)} TBUO = 4C + IGNORE; {t-Butoxy Radicals} HCHO2 = C + IGNORE; {Unsubstituted stabilized Criegee biradical} MECHO2 = 2C + IGNORE; {Methyl substituted stabilized Criegee biradical} RCHO2 = 3C + IGNORE; {Other stabilized Criegee biradicals} NPRAD = 12C + IGNORE; {Simplified representative of unknown naphthalene intermediates that react with NO2 forming products} PNAMIN = 4C + N + IGNORE; {Nitramine precursor frormed from amines with no alpha hydrogens} RO2C = IGNORE; {Peroxy Radical Operator representing NO to NO2 and NO3 to NO2 conversions, and the effects of peroxy radical reactions on acyl peroxy and other peroxy radicals (used in some multi-step mechanisms).} RO2XC = IGNORE; {Peroxy Radical Operator representing NO consumption (used in conjunction with organic nitrate formation), and the effects of peroxy radical reactions on NO3, acyl peroxy radicals, and other peroxy radicals. (used in some multi-step mechanisms)} xNO2 = N + IGNORE; {Formation of this product following peroxy + NO reactions} xNO3 = N + IGNORE; {} xOH = IGNORE; {} xHO2 = IGNORE; {} xHCHO = C + IGNORE; {} xGLY = 2C + IGNORE; {} xHCOOH = C + IGNORE; {} xMECHO = 2C + IGNORE; {} xETCHO = 3C + IGNORE; {} xGLCHO = 2C + IGNORE; {} xMEK = 4C + IGNORE; {} xACRO = 3C + IGNORE; {} xACET = 3C + IGNORE; {} xMACR = 4C + IGNORE; {} xMVK = 4C + IGNORE; {} xBACL = 4C + IGNORE; {} xMGLY = 3C + IGNORE; {} xBUDAL = 4C + IGNORE; {} xFURNS = 4C + IGNORE; {} xBALD = 7C + IGNORE; {} xBENX = 6C + IGNORE; {} xRCHO = 5C + IGNORE; {} xKET2 = 5C + IGNORE; {} xLVKS = 8C + IGNORE; {} xOLEA1 = 7C + IGNORE; {} xOLEA2 = 8C + IGNORE; {} xOLEP = 8C + IGNORE; {} xOACID = 2C + IGNORE; {} xPACID = 2C + IGNORE; {} xAMINS = 3C + N + IGNORE; {} xRPNO3 = 9C + N + IGNORE; {} xRCNO3 = 6C + N + IGNORE; {} xRHNO3 = 8C + N + IGNORE; {} xRDNO3 = 9C + 2N + IGNORE; {} xHPCRB = 5C + IGNORE; {} xAFG1 = 5C + IGNORE; {} xAFG2A = 5C + IGNORE; {} xAFG2B = 6C + IGNORE; {} xAFG3 = 6C + IGNORE; {} xPAN2 = 4C + N + IGNORE; {} xMEO2 = C + IGNORE; {} xETO2 = 2C + IGNORE; {} xMECO3 = 2C + IGNORE; {} xR2CO3 = 4C + IGNORE; {} xMACO3 = 4C + IGNORE; {} xTBUO = 4C + IGNORE; {} xBZO = 6C + IGNORE; {} yRUOOH = IGNORE; {Formation of this product following peroxy + HO2 reactions} yRAOOH = IGNORE; {} yHPCRB = IGNORE; {} yROOH = IGNORE; {} yRPNO3 = IGNORE; {} zRCNO3 = 6C + N + IGNORE; {Formation of these nitrates in peroxy + NO reactions} zRHNO3 = 8C + N + IGNORE; {} zRANO3 = 9C + N + IGNORE; {} zRPNO3 = 9C + N + IGNORE; {} zRDNO3 = 9C + 2N + IGNORE; {} zR1NO3 = 6C + N + IGNORE; {} zR2NO3 = 9C + N + IGNORE; {} zRNNO3 = 10C + N + IGNORE; {} zPAN2 = 4C + N + IGNORE; {} PROPE_O3 = IGNORE; {PROPENE intermediate} ISOP_OH = IGNORE; {ISOPRENE intermediate} ISOP_N3 = IGNORE; {ISOPRENE intermediate} BUT13_OH = IGNORE; {13-BUTDE intermediate} BUT13_O3 = IGNORE; {13-BUTDE intermediate} APINE_OH = IGNORE; {A-PINENE intermediate} BPINE_OH = IGNORE; {B-PINENE intermediate} ACRO_OH = IGNORE; {ACROLEIN intermediate} ACRO_HV = IGNORE; {ACROLEIN intermediate} MACR_OH = IGNORE; {METHACRO intermediate} MACR_N3 = IGNORE; {METHACRO intermediate} BUDAL_OH = IGNORE; {BUTEDIAL intermediate} ALK5_OH = IGNORE; {ALK5 intermediate} OLE2_O3 = IGNORE; {OLE2 intermediate} OLE4_O3 = IGNORE; {OLE4 intermediate} TERP_OH = IGNORE; {TERP intermediate} TERP_O3 = IGNORE; {TERP intermediate} TERP_N3 = IGNORE; {TERP intermediate} SESQ_OH = IGNORE; {SESQ intermediate} SESQ_O3 = IGNORE; {SESQ intermediate} RCHO_HV = IGNORE; {RCHO intermediate} OLEA1_OH = IGNORE; {OLEA1 intermediate} OLEA2_OH = IGNORE; {OLEA2 intermediate} OLEA2_O3 = IGNORE; {OLEA2 intermediate} OLEA2_N3 = IGNORE; {OLEA2 intermediate} OLEA2_HV = IGNORE; {OLEA2 intermediate} LVKS_OH = IGNORE; {LVKS intermediate} LVKS_O3 = IGNORE; {LVKS intermediate} RCNO3_OH = IGNORE; {RCNO3 intermediate} RCNO3_HV = IGNORE; {RCNO3 intermediate} RPNO3_HV = IGNORE; {RPNO3 intermediate} RDNO3_HV = IGNORE; {RDNO3 intermediate} HPCRB_HV = IGNORE; {HPCRB intermediate} R2NO3_HV = IGNORE; {R2NO3 intermediate} AFG1_OH = IGNORE; {AFG1 intermediate} AFG1_HV = IGNORE; {AFG1 intermediate} AFG2B_OH = IGNORE; {AFG2B intermediate}