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CAS Number: 97384-47-9
SMILES : CC(=CCC(C)(C=C)C(#N))C
CHEM : 2-ethenyl-2,5-dimethylhex-4-enenitrile
MOL FOR: C10 H15 N1
MOL WT : 149.24
------------------------------ 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) = 3.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.41 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.104 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 13.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 54.26
log Kow used: 3.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 378.95 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.28E-004 atm-m3/mole (2.31E+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: 3.764E-004 atm-m3/mole (3.814E+001 Pa-m3/mole)
VP: 0.104 mm Hg (source: MPBPVP)
WS: 54.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.38 (KowWin est)
Log Kaw used: -2.031 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.411
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7996
Biowin2 (Non-Linear Model) : 0.9783
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5749 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4138 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4828
Biowin6 (MITI Non-Linear Model): 0.3664
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0050
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): 13 Pa (0.0978 mm Hg)
Log Koa (Koawin est ): 5.411
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.3E-007
Octanol/air (Koa) model: 6.32E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.31E-006
Mackay model : 1.84E-005
Octanol/air (Koa) model: 5.06E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 114.7881 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.118 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Fraction sorbed to airborne particulates (phi):
1.34E-005 (Junge-Pankow, Mackay avg)
5.06E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 361.7 L/kg (MCI method)
Log Koc: 2.558 (MCI method)
Koc : 1538 L/kg (Kow method)
Log Koc: 3.187 (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 = 1.895 (BCF = 78.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1288 days (HL = 1.345 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.241 (BCF = 174.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.241 (BAF = 174.3)
log Kow used: 3.38 (estimated)
Volatilization from Water:
Henry LC: 0.000228 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.384 hours
Half-Life from Model Lake : 150.3 hours (6.261 days)
Removal In Wastewater Treatment:
Total removal: 18.96 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.92 percent
Total to Air: 8.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.051 0.496 1000
Water 15.5 900 1000
Soil 84.1 1.8e+003 1000
Sediment 0.314 8.1e+003 0
Persistence Time: 759 hr