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CAS Number: 1118-61-2
SMILES : C(#N)C=C(N)C
CHEM : 2-Butenenitrile, 3-amino-
MOL FOR: C4 H6 N2
MOL WT : 82.11
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 179.38 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.995 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 133 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Nitriles
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.63E-008 atm-m3/mole (4.70E-003 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: 1.075E-007 atm-m3/mole (1.089E-002 Pa-m3/mole)
VP: 0.995 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.79 (KowWin est)
Log Kaw used: -5.723 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.933
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1693
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9598 (weeks )
Biowin4 (Primary Survey Model) : 3.7074 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5794
Biowin6 (MITI Non-Linear Model): 0.5381
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8603
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): 121 Pa (0.904 mm Hg)
Log Koa (Koawin est ): 4.933
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.49E-008
Octanol/air (Koa) model: 2.1E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.99E-007
Mackay model : 1.99E-006
Octanol/air (Koa) model: 1.68E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.4784 E-12 cm3/molecule-sec
Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.354 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):
1.45E-006 (Junge-Pankow, Mackay avg)
1.68E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.57 L/kg (MCI method)
Log Koc: 1.163 (MCI method)
Koc : 7.22 L/kg (Kow method)
Log Koc: 0.859 (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) = -1.0865 days (HL = 0.08195 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9062)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9062)
log Kow used: -0.79 (estimated)
Volatilization from Water:
Henry LC: 4.63E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.146E+004 hours (477.5 days)
Half-Life from Model Lake : 1.251E+005 hours (5212 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.481 8.55 1000
Water 33 360 1000
Soil 66.5 720 1000
Sediment 0.0805 3.24e+003 0
Persistence Time: 490 hr