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CAS Number: 5232-99-5

SMILES : O=C(OCC)C(C(#N))=C(c(cccc1)c1)c(cccc2)c2

CHEM : 2-Propenoic acid, 2-cyano-3,3-diphenyl-, ethyl ester

MOL FOR: C18 H15 N1 O2

MOL WT : 277.33

------------------------------ 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) = 4.01

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

Boiling Pt (deg C): 410.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 136.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.56E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 4.74E-005 (Modified Grain method)

Subcooled liquid VP: 4.68E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000624 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3.403

log Kow used: 4.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 42.031 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 : 5.49E-010 atm-m3/mole (5.56E-005 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: 3.817E-008 atm-m3/mole (3.868E-003 Pa-m3/mole)

VP: 3.56E-007 mm Hg (source: MPBPVP)

WS: 3.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.01 (KowWin est)

Log Kaw used: -7.649 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.659

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3529

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6882 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6212 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4345

Biowin6 (MITI Non-Linear Model): 0.2405

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4364

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): 0.000624 Pa (4.68E-006 mm Hg)

Log Koa (Koawin est ): 11.659

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

Mackay model : 0.00481

Octanol/air (Koa) model: 0.112

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.148

Mackay model : 0.278

Octanol/air (Koa) model: 0.9

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.4880 E-12 cm3/molecule-sec

Half-Life = 0.931 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.173 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec

Half-Life = 0.910 Days (at 7E11 mol/cm3)

Half-Life = 21.829 Hrs

Fraction sorbed to airborne particulates (phi):

0.213 (Junge-Pankow, Mackay avg)

0.9 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9799 L/kg (MCI method)

Log Koc: 3.991 (MCI method)

Koc : 2949 L/kg (Kow method)

Log Koc: 3.470 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec

Kb Half-Life at pH 8: 11.238 years

Kb Half-Life at pH 7: 112.381 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.312 (BCF = 205 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7514 days (HL = 0.1773 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.851 (BCF = 70.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.851 (BAF = 70.89)

log Kow used: 4.01 (estimated)

Volatilization from Water:

Henry LC: 5.49E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.776E+006 hours (7.4E+004 days)

Half-Life from Model Lake : 1.937E+007 hours (8.073E+005 days)

Removal In Wastewater Treatment:

Total removal: 30.52 percent

Total biodegradation: 0.32 percent

Total sludge adsorption: 30.20 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 0.00453 11 1000

Water 10.4 900 1000

Soil 83.7 1.8e+003 1000

Sediment 5.89 8.1e+003 0

Persistence Time: 1.94e+003 hr

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