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CAS Num: 057582-46-4
SMILES : CC(=O)CC(=O)OCC=Cc1ccccc1
CHEM :
MOL FOR: C13 H14 O3
MOL WT : 218.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 318.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000254 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0339 (Modified Grain method)
Subcooled liquid VP: 0.000746 mm Hg (25 deg C, Mod-Grain method)
: 0.0994 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1060
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 753.03 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 : 6.94E-009 atm-m3/mole (7.03E-004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.881E-008 atm-m3/mole (6.972E-003 Pa-m3/mole)
VP: 0.000254 mm Hg (source: MPBPVP)
WS: 1.06E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -6.547 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.327
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9527
Biowin2 (Non-Linear Model) : 0.9952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8566 (weeks )
Biowin4 (Primary Survey Model) : 3.7445 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6770
Biowin6 (MITI Non-Linear Model): 0.7390
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1824
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): 0.0995 Pa (0.000746 mm Hg)
Log Koa (Koawin est ): 8.327
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.02E-005
Octanol/air (Koa) model: 5.21E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00109
Mackay model : 0.00241
Octanol/air (Koa) model: 0.00415
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.0467 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 67.6467 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.138 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.897 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):
0.00175 (Junge-Pankow, Mackay avg)
0.00415 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 150.7 L/kg (MCI method)
Log Koc: 2.178 (MCI method)
Koc : 109.6 L/kg (Kow method)
Log Koc: 2.040 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.546E+000 L/mol-sec
Kb Half-Life at pH 8: 5.190 days
Kb Half-Life at pH 7: 51.902 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.842 (BCF = 6.948 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6979 days (HL = 0.02005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.484 (BCF = 3.045)
Log BAF Arnot-Gobas method (upper trophic) = 0.484 (BAF = 3.045)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 6.94E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.246E+005 hours (5193 days)
Half-Life from Model Lake : 1.36E+006 hours (5.666E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0789 2.07 1000
Water 21.5 360 1000
Soil 78.2 720 1000
Sediment 0.167 3.24e+003 0
Persistence Time: 604 hr