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CAS Number: 13925-09-2
SMILES : n(cc(n1)C)cc1C=C
CHEM : PYRAZINE, 2-ETHENYL-6-METHYL-
MOL FOR: C7 H8 N2
MOL WT : 120.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 187.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.655 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 87.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6522
log Kow used: 1.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21783 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-006 atm-m3/mole (1.67E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.588E-005 atm-m3/mole (1.609E+000 Pa-m3/mole)
VP: 0.655 mm Hg (source: MPBPVP)
WS: 6.52E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (KowWin est)
Log Kaw used: -4.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.561
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7450
Biowin2 (Non-Linear Model) : 0.8676
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8588 (weeks )
Biowin4 (Primary Survey Model) : 3.6059 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4311
Biowin6 (MITI Non-Linear Model): 0.4231
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0529
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 79.5 Pa (0.596 mm Hg)
Log Koa (Koawin est ): 5.561
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.78E-008
Octanol/air (Koa) model: 8.93E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.36E-006
Mackay model : 3.02E-006
Octanol/air (Koa) model: 7.15E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.0005 E-12 cm3/molecule-sec
Half-Life = 0.396 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.754 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
2.19E-006 (Junge-Pankow, Mackay avg)
7.15E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 181.3 L/kg (MCI method)
Log Koc: 2.258 (MCI method)
Koc : 123.7 L/kg (Kow method)
Log Koc: 2.092 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.584 (BCF = 3.835 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4979 days (HL = 0.3177 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.516 (BCF = 3.282)
Log BAF Arnot-Gobas method (upper trophic) = 0.516 (BAF = 3.282)
log Kow used: 1.39 (estimated)
Volatilization from Water:
Henry LC: 1.65E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 390.1 hours (16.25 days)
Half-Life from Model Lake : 4347 hours (181.1 days)
Removal In Wastewater Treatment:
Total removal: 2.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.545 5.51 1000
Water 26.6 360 1000
Soil 72.7 720 1000
Sediment 0.235 3.24e+003 0
Persistence Time: 451 hr