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CAS Number: 181589-32-2
SMILES : CCc1nc(cnc1C=C)C
CHEM : 2-ethenyl-3-ethyl-5-methylpyrazine
MOL FOR: C9 H12 N2
MOL WT : 148.21
------------------------------ 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) = 2.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0602 (Modified Grain method)
VP (Pa, 25 deg C) : 8.02 (Modified Grain method)
Subcooled liquid VP: 0.0856 mm Hg (25 deg C, Mod-Grain method)
: 11.4 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 652.4
log Kow used: 2.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2327.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.42E-006 atm-m3/mole (2.45E-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: 1.799E-005 atm-m3/mole (1.823E+000 Pa-m3/mole)
VP: 0.0602 mm Hg (source: MPBPVP)
WS: 652 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.43 (KowWin est)
Log Kaw used: -4.005 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.435
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7863
Biowin2 (Non-Linear Model) : 0.8868
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7219 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4968 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2842
Biowin6 (MITI Non-Linear Model): 0.2067
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0530
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): 11.4 Pa (0.0856 mm Hg)
Log Koa (Koawin est ): 6.435
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.63E-007
Octanol/air (Koa) model: 6.68E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.49E-006
Mackay model : 2.1E-005
Octanol/air (Koa) model: 5.35E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.9400 E-12 cm3/molecule-sec
Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.435 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):
1.53E-005 (Junge-Pankow, Mackay avg)
5.35E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 566.1 L/kg (MCI method)
Log Koc: 2.753 (MCI method)
Koc : 465.2 L/kg (Kow method)
Log Koc: 2.668 (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 = 1.269 (BCF = 18.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4305 days (HL = 0.3711 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.377 (BCF = 23.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.377 (BAF = 23.84)
log Kow used: 2.43 (estimated)
Volatilization from Water:
Henry LC: 2.42E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 295.8 hours (12.32 days)
Half-Life from Model Lake : 3329 hours (138.7 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.81 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.233 5.29 1000
Water 18.9 900 1000
Soil 80.2 1.8e+003 1000
Sediment 0.592 8.1e+003 0
Persistence Time: 1.03e+003 hr