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CAS Num: 053243-60-0

SMILES : C(#N)C=C(CCc1ccccc1)C

CHEM : 2-Pentenenitrile, 3-methyl-5-phenyl-, (E)-

MOL FOR: C12 H13 N1

MOL WT : 171.24

------------------------------ 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) = 3.37

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 297.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 33.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00192 (Modified Grain method)

VP (Pa, 25 deg C) : 0.256 (Modified Grain method)

Subcooled liquid VP: 0.00227 mm Hg (25 deg C, Mod-Grain method)

: 0.303 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 43.83

log Kow used: 3.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 88.186 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 : 3.62E-005 atm-m3/mole (3.67E+000 Pa-m3/mole)

Group Method: 7.05E-006 atm-m3/mole (7.15E-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: 9.870E-006 atm-m3/mole (1.000E+000 Pa-m3/mole)

VP: 0.00192 mm Hg (source: MPBPVP)

WS: 43.8 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.37 (KowWin est)

Log Kaw used: -2.830 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.200

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1558

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6855 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4718 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3158

Biowin6 (MITI Non-Linear Model): 0.2261

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3282

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): 0.303 Pa (0.00227 mm Hg)

Log Koa (Koawin est ): 6.200

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 9.91E-006

Octanol/air (Koa) model: 3.89E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000358

Mackay model : 0.000792

Octanol/air (Koa) model: 3.11E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.1827 E-12 cm3/molecule-sec

Half-Life = 0.505 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.059 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.369687 E-17 cm3/molecule-sec

Half-Life = 3.100 Days (at 7E11 mol/cm3)

Half-Life = 74.398 Hrs

Fraction sorbed to airborne particulates (phi):

0.000575 (Junge-Pankow, Mackay avg)

3.11E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1697 L/kg (MCI method)

Log Koc: 3.230 (MCI method)

Koc : 1518 L/kg (Kow method)

Log Koc: 3.181 (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 = 1.889 (BCF = 77.47 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2762 days (HL = 0.5294 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.067 (BCF = 116.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.067 (BAF = 116.6)

log Kow used: 3.37 (estimated)

Volatilization from Water:

Henry LC: 7.05E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 110 hours (4.584 days)

Half-Life from Model Lake : 1310 hours (54.58 days)

Removal In Wastewater Treatment:

Total removal: 10.73 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 10.21 percent

Total to Air: 0.36 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.425 10.4 1000

Water 17.4 900 1000

Soil 80.5 1.8e+003 1000

Sediment 1.66 8.1e+003 0

Persistence Time: 1.06e+003 hr

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