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CAS Num: 000103-53-7
SMILES : O=C(OCCc(cccc1)c1)C=Cc(cccc2)c2
CHEM : 2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester
MOL FOR: C17 H16 O2
MOL WT : 252.32
------------------------------ 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) = 4.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 358.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.67E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00222 (Modified Grain method)
Subcooled liquid VP: 8.33E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0111 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.954
log Kow used: 4.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.96632 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.44E-007 atm-m3/mole (4.50E-002 Pa-m3/mole)
Group Method: 2.28E-008 atm-m3/mole (2.31E-003 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: 1.877E-006 atm-m3/mole (1.902E-001 Pa-m3/mole)
VP: 1.67E-005 mm Hg (source: MPBPVP)
WS: 2.95 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.56 (KowWin est)
Log Kaw used: -4.741 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.301
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1125
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7510 (weeks )
Biowin4 (Primary Survey Model) : 3.6539 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3935
Biowin6 (MITI Non-Linear Model): 0.3211
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2472
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): 0.0111 Pa (8.33E-005 mm Hg)
Log Koa (Koawin est ): 9.301
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00027
Octanol/air (Koa) model: 0.000491
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00966
Mackay model : 0.0212
Octanol/air (Koa) model: 0.0378
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.4052 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 32.0652 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.003 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0154 (Junge-Pankow, Mackay avg)
0.0378 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.491E+004 L/kg (MCI method)
Log Koc: 4.174 (MCI method)
Koc : 2409 L/kg (Kow method)
Log Koc: 3.382 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.397E-002 L/mol-sec
Kb Half-Life at pH 8: 1.572 years
Kb Half-Life at pH 7: 15.721 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.673 (BCF = 471 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8790 days (HL = 0.1321 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.748 (BCF = 55.95)
Log BAF Arnot-Gobas method (upper trophic) = 1.748 (BAF = 55.95)
log Kow used: 4.56 (estimated)
Volatilization from Water:
Henry LC: 2.28E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.079E+004 hours (1700 days)
Half-Life from Model Lake : 4.451E+005 hours (1.855E+004 days)
Removal In Wastewater Treatment:
Total removal: 59.15 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 58.60 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 0.222 6.55 1000
Water 17.4 360 1000
Soil 74.8 720 1000
Sediment 7.61 3.24e+003 0
Persistence Time: 665 hr