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CAS Number: 6197-30-4
SMILES : O=C(OCC(CCCC)CC)C(C(#N))=C(c(cccc1)c1)c(cccc2)c2
CHEM : 2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester
MOL FOR: C24 H27 N1 O2
MOL WT : 361.49
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 472.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 180.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.15E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.2E-007 (Modified Grain method)
Subcooled liquid VP: 1.32E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.76E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.003808
log Kow used: 6.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.055056 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 : 3.00E-009 atm-m3/mole (3.04E-004 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: 3.935E-007 atm-m3/mole (3.987E-002 Pa-m3/mole)
VP: 3.15E-009 mm Hg (source: MPBPVP)
WS: 0.00381 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.88 (KowWin est)
Log Kaw used: -6.911 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.791
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4212
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8005 (weeks )
Biowin4 (Primary Survey Model) : 3.7688 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3315
Biowin6 (MITI Non-Linear Model): 0.1254
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0228
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): 1.76E-005 Pa (1.32E-007 mm Hg)
Log Koa (Koawin est ): 13.791
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.17
Octanol/air (Koa) model: 15.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.86
Mackay model : 0.932
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.7328 E-12 cm3/molecule-sec
Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.191 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):
0.896 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.308E+005 L/kg (MCI method)
Log Koc: 5.520 (MCI method)
Koc : 1.141E+005 L/kg (Kow method)
Log Koc: 5.057 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.065E-003 L/mol-sec
Kb Half-Life at pH 8: 20.615 years
Kb Half-Life at pH 7: 206.154 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 4.207 (BCF = 1.612e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1006 days (HL = 1.261 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.306 (BCF = 202.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.493 (BAF = 311.1)
log Kow used: 6.88 (estimated)
Volatilization from Water:
Henry LC: 3E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.711E+005 hours (1.546E+004 days)
Half-Life from Model Lake : 4.048E+006 hours (1.687E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.78 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.01 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 0.15 7.9 1000
Water 8.12 360 1000
Soil 49.4 720 1000
Sediment 42.4 3.24e+003 0
Persistence Time: 1.04e+003 hr