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CAS Number: 77134-01-1
SMILES : CC(=O)OCC=Cc1ccccc1
CHEM : [(Z)-3-phenylprop-2-enyl] acetate
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
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): 0.0121 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.62 (Mean VP of Antoine & Grain methods)
BP (exp database): 265 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 212.3
log Kow used: 2.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 183.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-005 atm-m3/mole (1.04E+000 Pa-m3/mole)
Group Method: 2.81E-006 atm-m3/mole (2.85E-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: 1.322E-005 atm-m3/mole (1.339E+000 Pa-m3/mole)
VP: 0.0121 mm Hg (source: MPBPVP)
WS: 212 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (KowWin est)
Log Kaw used: -3.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.226
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): 1.64 Pa (0.0123 mm Hg)
Log Koa (Koawin est ): 6.226
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E-006
Octanol/air (Koa) model: 4.13E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.61E-005
Mackay model : 0.000146
Octanol/air (Koa) model: 3.3E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.7697 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 67.3697 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.147 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.905 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):
0.000106 (Junge-Pankow, Mackay avg)
3.3E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 380.7 L/kg (MCI method)
Log Koc: 2.581 (MCI method)
Koc : 272.9 L/kg (Kow method)
Log Koc: 2.436 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.546 (BCF = 35.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1062 days (HL = 0.07831 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.343 (BCF = 22)
Log BAF Arnot-Gobas method (upper trophic) = 1.343 (BAF = 22)
log Kow used: 2.85 (estimated)
Volatilization from Water:
Henry LC: 2.81E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 277.9 hours (11.58 days)
Half-Life from Model Lake : 3143 hours (131 days)
Removal In Wastewater Treatment:
Total removal: 4.75 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.48 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.216 2.08 1000
Water 25.5 360 1000
Soil 73.9 720 1000
Sediment 0.402 3.24e+003 0
Persistence Time: 454 hr