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CAS Num: 004360-47-8
SMILES : C(#N)C=Cc(cccc1)c1
CHEM : 2-Propenenitrile, 3-phenyl-
MOL FOR: C9 H7 N1
MOL WT : 129.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.84
Log Kow (Exper. database match) = 1.96
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 253.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0129 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.73 (Mean VP of Antoine & Grain methods)
MP (exp database): 22 deg C
BP (exp database): 263.8 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1067
log Kow used: 1.96 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1652.8 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 : 6.16E-006 atm-m3/mole (6.24E-001 Pa-m3/mole)
Group Method: 2.39E-006 atm-m3/mole (2.42E-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: 2.055E-006 atm-m3/mole (2.082E-001 Pa-m3/mole)
VP: 0.0129 mm Hg (source: MPBPVP)
WS: 1.07E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.96 (exp database)
Log Kaw used: -3.599 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.559
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1211
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8534 (weeks )
Biowin4 (Primary Survey Model) : 3.6011 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4530
Biowin6 (MITI Non-Linear Model): 0.4228
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4301
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): 1.73 Pa (0.013 mm Hg)
Log Koa (Koawin est ): 5.559
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.73E-006
Octanol/air (Koa) model: 8.89E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.25E-005
Mackay model : 0.000138
Octanol/air (Koa) model: 7.11E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.8572 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 12.0732 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 11.822 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 10.631 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.052500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 21.829 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 10.914 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0001 (Junge-Pankow, Mackay avg)
7.11E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 318.5 L/kg (MCI method)
Log Koc: 2.503 (MCI method)
Koc : 252 L/kg (Kow method)
Log Koc: 2.401 (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 = 0.960 (BCF = 9.124 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6130 days (HL = 0.2438 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.957 (BCF = 9.047)
Log BAF Arnot-Gobas method (upper trophic) = 0.957 (BAF = 9.047)
log Kow used: 1.96 (expkow database)
Volatilization from Water:
Henry LC: 2.39E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 279.6 hours (11.65 days)
Half-Life from Model Lake : 3145 hours (131 days)
Removal In Wastewater Treatment:
Total removal: 2.34 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.11 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.71 22.6 1000
Water 25.2 360 1000
Soil 72.7 720 1000
Sediment 0.344 3.24e+003 0
Persistence Time: 469 hr