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CAS Number: 103-36-6
SMILES : O=C(OCC)C=Cc(cccc1)c1
CHEM : 2-Propenoic acid, 3-phenyl-, ethyl ester
MOL FOR: C11 H12 O2
MOL WT : 176.22
------------------------------ 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) = 2.85
Log Kow (Exper. database match) = 2.99
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 257.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00874 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.17 (Mean VP of Antoine & Grain methods)
MP (exp database): 7.0 deg C
BP (exp database): 271 deg C
VP (exp database): 3.27E-03 mm Hg (4.36E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 160.6
log Kow used: 2.99 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 178 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 183.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.50E-006 atm-m3/mole (5.57E-001 Pa-m3/mole)
Group Method: 1.09E-006 atm-m3/mole (1.11E-001 Pa-m3/mole)
Exper Database: 4.26E-06 atm-m3/mole (4.32E-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: 1.262E-005 atm-m3/mole (1.279E+000 Pa-m3/mole)
VP: 0.00874 mm Hg (source: MPBPVP)
WS: 161 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.99 (exp database)
Log Kaw used: -3.759 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.749
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9659
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9720 (weeks )
Biowin4 (Primary Survey Model) : 3.8273 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6349
Biowin6 (MITI Non-Linear Model): 0.7293
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5483
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.436 Pa (0.00327 mm Hg)
Log Koa (Koawin est ): 6.749
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.88E-006
Octanol/air (Koa) model: 1.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000248
Mackay model : 0.00055
Octanol/air (Koa) model: 0.00011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.2348 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 25.8948 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.524 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.957 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):
0.000399 (Junge-Pankow, Mackay avg)
0.00011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 398.5 L/kg (MCI method)
Log Koc: 2.600 (MCI method)
Koc : 326.1 L/kg (Kow method)
Log Koc: 2.513 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec
Kb Half-Life at pH 8: 1.939 years
Kb Half-Life at pH 7: 19.386 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.640 (BCF = 43.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0626 days (HL = 0.08658 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.420 (BCF = 26.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.420 (BAF = 26.31)
log Kow used: 2.99 (expkow database)
Volatilization from Water:
Henry LC: 4.26E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 183.8 hours (7.658 days)
Half-Life from Model Lake : 2116 hours (88.18 days)
Removal In Wastewater Treatment:
Total removal: 5.83 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.48 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.741 7.77 1000
Water 25.3 360 1000
Soil 73.6 720 1000
Sediment 0.413 3.24e+003 0
Persistence Time: 458 hr