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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:
Acrylates
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