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CAS Number: 104-65-4
SMILES : O=COCC=Cc(cccc1)c1
CHEM : 2-Propen-1-ol, 3-phenyl-, formate
MOL FOR: C10 H10 O2
MOL WT : 162.19
------------------------------ 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) = 2.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0245 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.26 (Mean VP of Antoine & Grain methods)
MP (exp database): 0 deg C
BP (exp database): 252 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 725.1
log Kow used: 2.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 354.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-005 atm-m3/mole (1.43E+000 Pa-m3/mole)
Group Method: 4.88E-006 atm-m3/mole (4.95E-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: 7.211E-006 atm-m3/mole (7.306E-001 Pa-m3/mole)
VP: 0.0245 mm Hg (source: MPBPVP)
WS: 725 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (KowWin est)
Log Kaw used: -3.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.539
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9726
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0030 (weeks )
Biowin4 (Primary Survey Model) : 3.8476 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6762
Biowin6 (MITI Non-Linear Model): 0.7985
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6279
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): 3.2 Pa (0.024 mm Hg)
Log Koa (Koawin est ): 5.539
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.37E-007
Octanol/air (Koa) model: 8.49E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.39E-005
Mackay model : 7.5E-005
Octanol/air (Koa) model: 6.79E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.7276 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 67.3276 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.149 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.906 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
5.44E-005 (Junge-Pankow, Mackay avg)
6.79E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 248.4 L/kg (MCI method)
Log Koc: 2.395 (MCI method)
Koc : 135.4 L/kg (Kow method)
Log Koc: 2.132 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.253E+001 L/mol-sec
Kb Half-Life at pH 8: 4.527 hours
Kb Half-Life at pH 7: 1.886 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.185 (BCF = 15.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4835 days (HL = 0.03285 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.870 (BCF = 7.407)
Log BAF Arnot-Gobas method (upper trophic) = 0.870 (BAF = 7.407)
log Kow used: 2.30 (estimated)
Volatilization from Water:
Henry LC: 4.88E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 154.1 hours (6.421 days)
Half-Life from Model Lake : 1788 hours (74.49 days)
Removal In Wastewater Treatment:
Total removal: 2.91 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.53 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.222 2.08 1000
Water 26 360 1000
Soil 73.5 720 1000
Sediment 0.292 3.24e+003 0
Persistence Time: 448 hr