{SAPRC22 7/14/25 Version Created from SAPRC22.xls 25-Jul-2025 18:16} #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} H2 = IGNORE; {Hydrogen Molecules} CO = C + IGNORE; {Carbon Monoxide} 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} 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; {Triihydroxy 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} NAMIN = 4C + 2N + IGNORE; {Nitramines (treated as unreactive)} MALAH = 4C + IGNORE; {Maleic anhydride (treated as unreactive)} PAN = 2C + N + IGNORE; {Peroxyacetyl nitrate} PAN2 = 3C + N + IGNORE; {Higher saturated PAN analogues (forms R2CO3)} APANS = 3C + N + IGNORE; {PAN analogue from methacrolein and other unsaturated PANs (forms MACO3)} PBZN = 7C + N + IGNORE; {PAN analogues formed from Aromatic Aldehydes} CLETHE = 2C + IGNORE; {Vinyl chloride} ACRLNT = 3C + N + IGNORE; {Acrylonitrile (estimated mechanism, model "A" only)} PCE = 2C + IGNORE; {Perchloroethylene (track consumption only)} PCLBEN = 6C + IGNORE; {p-dichlorobenzene (track consumption only)} MECL2 = C + IGNORE; {Methylene chloride (track consumption only)} ETBR2 = 2C + IGNORE; {Ethylene dibromide (track consumption only)} ETCL2 = 2C + IGNORE; {Ethylene dichloride (track consumption only)} ETOX = 2C + IGNORE; {Ethylene oxide (track consumption only)} CHCL3 = C + IGNORE; {Chloroform (track consumption only)} 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} IEPOX = 5C + IGNORE; {Any 3-member ring cyclic ether with at least 2 OH groups.} 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} 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 loss of NO due to low yield peroxy reactions.} 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 = 3C + IGNORE; {Higher saturated peroxy acyl radicals (forms PAN2)} MACO3 = 4C + IGNORE; {Unsaturated acyl peroxy radicals (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} 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 = 3C + N + IGNORE; {} xMEO2 = C + IGNORE; {} xETO2 = 2C + IGNORE; {} xMECO3 = 2C + IGNORE; {} xR2CO3 = 3C + 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; {} yPACID = 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 = IGNORE; {} zPAN2 = 3C + N + IGNORE; {} NC4-1 = IGNORE; {N-C4 intermediate} ETHEN-1 = IGNORE; {ETHENE intermediate} PROPE-1 = IGNORE; {PROPENE intermediate} ISOP-1 = IGNORE; {ISOPRENE intermediate} ISOP-2 = IGNORE; {ISOPRENE intermediate} ISOP-3 = IGNORE; {ISOPRENE intermediate} BUT13-1 = IGNORE; {13-BUTDE intermediate} BUT13-2 = IGNORE; {13-BUTDE intermediate} BUT13-3 = IGNORE; {13-BUTDE intermediate} APINE-1 = IGNORE; {A-PINENE intermediate} APINE-2 = IGNORE; {A-PINENE intermediate} BPINE-1 = IGNORE; {B-PINENE intermediate} BPINE-2 = IGNORE; {B-PINENE intermediate} PXYL-1 = IGNORE; {P-XYLENE intermediate} GLCHO-1 = IGNORE; {GLCLALD intermediate} ACRO-1 = IGNORE; {ACROLEIN intermediate} ACRO-2 = IGNORE; {ACROLEIN intermediate} ACRO-3 = IGNORE; {ACROLEIN intermediate} MACR-1 = IGNORE; {METHACRO intermediate} MACR-3 = IGNORE; {METHACRO intermediate} MVK-1 = IGNORE; {MVK intermediate} BUDAL-1 = IGNORE; {BUTEDIAL intermediate} ALK4-1 = IGNORE; {ALK4 intermediate} ALK5-1 = IGNORE; {ALK5 intermediate} ALK6-1 = IGNORE; {ALK6 intermediate} OLE1-1 = IGNORE; {OLE1 intermediate} OLE1-2 = IGNORE; {OLE1 intermediate} OLE1-3 = IGNORE; {OLE1 intermediate} OLE2-2 = IGNORE; {OLE2 intermediate} OLE2-3 = IGNORE; {OLE2 intermediate} OLE4-1 = IGNORE; {OLE4 intermediate} OLE4-2 = IGNORE; {OLE4 intermediate} TERP-1 = IGNORE; {TERP intermediate} TERP-2 = IGNORE; {TERP intermediate} TERP-3 = IGNORE; {TERP intermediate} SESQ-1 = IGNORE; {SESQ intermediate} SESQ-2 = IGNORE; {SESQ intermediate} ARO2-1 = IGNORE; {ARO2 intermediate} FURNS-2 = IGNORE; {FURNS intermediate} RCHO-3 = IGNORE; {RCHO intermediate} OLEA1-1 = IGNORE; {OLEA1 intermediate} OLEA1-2 = IGNORE; {OLEA1 intermediate} OLEA1-3 = IGNORE; {OLEA1 intermediate} OLEA1-4 = IGNORE; {OLEA1 intermediate} OLEA2-1 = IGNORE; {OLEA2 intermediate} OLEA2-2 = IGNORE; {OLEA2 intermediate} OLEA2-3 = IGNORE; {OLEA2 intermediate} OLEA2-4 = IGNORE; {OLEA2 intermediate} KET2-1 = IGNORE; {KET2 intermediate} KET2-2 = IGNORE; {KET2 intermediate} LVKS-1 = IGNORE; {LVKS intermediate} LVKS-2 = IGNORE; {LVKS intermediate} OLEP-1 = IGNORE; {OLEP intermediate} OLEP-2 = IGNORE; {OLEP intermediate} OLEP-3 = IGNORE; {OLEP intermediate} RCNO3-1 = IGNORE; {RCNO3 intermediate} RCNO3-2 = IGNORE; {RCNO3 intermediate} RHNO3-1 = IGNORE; {RHNO3 intermediate} RHNO3-2 = IGNORE; {RHNO3 intermediate} RPNO3-1 = IGNORE; {RPNO3 intermediate} RPNO3-2 = IGNORE; {RPNO3 intermediate} RDNO3-1 = IGNORE; {RDNO3 intermediate} RDNO3-2 = IGNORE; {RDNO3 intermediate} R1NO3-1 = IGNORE; {R1NO3 intermediate} R1NO3-2 = IGNORE; {R1NO3 intermediate} R2NO3-1 = IGNORE; {R2NO3 intermediate} R2NO3-2 = IGNORE; {R2NO3 intermediate} RUOOH-1 = IGNORE; {RUOOH intermediate} HPCRB-1 = IGNORE; {HPCRB intermediate} ROOH-1 = IGNORE; {ROOH intermediate} ROOH-2 = IGNORE; {ROOH intermediate} AFG1-1 = IGNORE; {AFG1 intermediate} AFG1-2 = IGNORE; {AFG1 intermediate} AFG2A-1 = IGNORE; {AFG2A intermediate} AFG2B-1 = IGNORE; {AFG2B intermediate} AFG2B-2 = IGNORE; {AFG2B intermediate} AFG3-1 = IGNORE; {AFG3 intermediate}