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CAS Number: 126-98-7
SMILES : C(#N)C(=C)C
CHEM : 2-Propenenitrile, 2-methyl-
MOL FOR: C4 H5 N1
MOL WT : 67.09
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 0.76
Log Kow (Exper. database match) = 0.68
Exper. Ref: TANII,H & HASHIMOTO,K (1984)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 112.02 (Adapted Stein & Brown method)
Melting Pt (deg C): -68.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 56.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.55E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -35.8 deg C
BP (exp database): 90.3 deg C
VP (exp database): 7.12E+01 mm Hg (9.49E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.943e+004
log Kow used: 0.68 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.54e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52177 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.16E-004 atm-m3/mole (2.18E+001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.47E-04 atm-m3/mole (2.50E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.572E-004 atm-m3/mole (2.606E+001 Pa-m3/mole)
VP: 56.6 mm Hg (source: MPBPVP)
WS: 1.94E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.68 (exp database)
Log Kaw used: -1.996 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.676
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0226
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9685 (weeks )
Biowin4 (Primary Survey Model) : 3.6857 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5970
Biowin6 (MITI Non-Linear Model): 0.7108
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6095
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.49E+003 Pa (71.2 mm Hg)
Log Koa (Koawin est ): 2.676
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.16E-010
Octanol/air (Koa) model: 1.16E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.14E-008
Mackay model : 2.53E-008
Octanol/air (Koa) model: 9.31E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3600 E-12 cm3/molecule-sec
Half-Life = 1.279 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.353 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec
Half-Life = 20.149 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.83E-008 (Junge-Pankow, Mackay avg)
9.31E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.05 L/kg (MCI method)
Log Koc: 1.115 (MCI method)
Koc : 49.36 L/kg (Kow method)
Log Koc: 1.693 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9031 days (HL = 0.125 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.119 (BCF = 1.316)
Log BAF Arnot-Gobas method (upper trophic) = 0.119 (BAF = 1.316)
log Kow used: 0.68 (expkow database)
Volatilization from Water:
Henry LC: 0.000247 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.777 hours
Half-Life from Model Lake : 98.98 hours (4.124 days)
Removal In Wastewater Treatment:
Total removal: 12.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.61 percent
Total to Air: 10.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.47 28.9 1000
Water 41.9 360 1000
Soil 49.6 720 1000
Sediment 0.0996 3.24e+003 0
Persistence Time: 218 hr