SMILES : O=C(OCC=Cc(cccc1)c1)c(cccc2)c2
CHEM : 2-Propen-1-ol, 3-phenyl-, benzoate
CAS NUM: 005320-75-2
MOL FOR: C16 H14 O2
MOL WT : 238.29
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 346.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.9E-005 (Modified Grain method)
Subcooled liquid VP: 0.000157 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.8
log Kow used: 4.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1892 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.04E-006 atm-m3/mole
Group Method: 4.35E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.108E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (KowWin est)
Log Kaw used: -4.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.379
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0645
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8568 (weeks )
Biowin4 (Primary Survey Model) : 3.7427 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4909
Biowin6 (MITI Non-Linear Model): 0.4454
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3689
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): 0.0209 Pa (0.000157 mm Hg)
Log Koa (Koawin est ): 8.379
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000143
Octanol/air (Koa) model: 5.87E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00515
Mackay model : 0.0113
Octanol/air (Koa) model: 0.00468
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.3579 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 67.9579 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.127 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.889 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): 0.00824 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.061E+004
Log Koc: 4.026
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec
Kb Half-Life at pH 8: 74.060 days
Kb Half-Life at pH 7: 2.028 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.613 (BCF = 410.6)
log Kow used: 4.30 (estimated)
Volatilization from Water:
Henry LC: 4.35E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3121 hours (130 days)
Half-Life from Model Lake : 2.281E+004 hours (950.5 days)
Removal In Wastewater Treatment:
Total removal: 45.28 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.82 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.193 2.07 1000
Water 22.8 360 1000
Soil 71.4 720 1000
Sediment 5.6 3.24e+003 0
Persistence Time: 492 hr