SMILES : O=C(OCC=Cc(cccc1)c1)C(C)C
CHEM : Propanoic acid, 2-methyl-, 3-phenyl-2-propenyl ester
CAS NUM: 000103-59-3
MOL FOR: C13 H16 O2
MOL WT : 204.27
------------------------------ 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) = 3.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 280.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00547 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 25.75
log Kow used: 3.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.103 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.82E-005 atm-m3/mole
Group Method: 8.68E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.710E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.76 (KowWin est)
Log Kaw used: -3.128 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.888
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9526
Biowin2 (Non-Linear Model) : 0.9975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9100 (weeks )
Biowin4 (Primary Survey Model) : 3.7869 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5012
Biowin6 (MITI Non-Linear Model): 0.5252
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3029
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): 0.729 Pa (0.00547 mm Hg)
Log Koa (Koawin est ): 6.888
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.11E-006
Octanol/air (Koa) model: 1.9E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000149
Mackay model : 0.000329
Octanol/air (Koa) model: 0.000152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.6635 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.2635 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.116 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.880 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): 0.000239 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1387
Log Koc: 3.142
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.254E-001 L/mol-sec
Kb Half-Life at pH 8: 63.971 days
Kb Half-Life at pH 7: 1.751 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.193 (BCF = 155.9)
log Kow used: 3.76 (estimated)
Volatilization from Water:
Henry LC: 8.68E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 148.8 hours (6.199 days)
Half-Life from Model Lake : 1187 hours (49.48 days)
Removal In Wastewater Treatment:
Total removal: 20.76 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 20.13 percent
Total to Air: 0.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.213 2.06 1000
Water 23.8 360 1000
Soil 74.1 720 1000
Sediment 1.81 3.24e+003 0
Persistence Time: 465 hr