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CAS Num: 001885-38-7

SMILES : C(#N)C=Cc(cccc1)c1

CHEM : 2-Propenenitrile, 3-phenyl-, (E)-


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

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