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CAS Num: 028787-36-2
SMILES : O1C(C)=C(OC(=O)C)C(=O)C=C1
CHEM :
MOL FOR: C8 H8 O4
MOL WT : 168.15
------------------------------ 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) = 0.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 263.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00713 (Modified Grain method)
VP (Pa, 25 deg C) : 0.951 (Modified Grain method)
Subcooled liquid VP: 0.0133 mm Hg (25 deg C, Mod-Grain method)
: 1.77 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.334e+004
log Kow used: 0.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.161e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.07E-007 atm-m3/mole (7.16E-002 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: 1.183E-007 atm-m3/mole (1.198E-002 Pa-m3/mole)
VP: 0.00713 mm Hg (source: MPBPVP)
WS: 1.33E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.79 (KowWin est)
Log Kaw used: -4.539 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.329
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5011
Biowin2 (Non-Linear Model) : 0.6938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9366 (weeks )
Biowin4 (Primary Survey Model) : 3.8021 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6880
Biowin6 (MITI Non-Linear Model): 0.7190
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0526
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): 1.77 Pa (0.0133 mm Hg)
Log Koa (Koawin est ): 5.329
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E-006
Octanol/air (Koa) model: 5.24E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.11E-005
Mackay model : 0.000135
Octanol/air (Koa) model: 4.19E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.9582 E-12 cm3/molecule-sec
Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.569 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec
Half-Life = 0.873 Days (at 7E11 mol/cm3)
Half-Life = 20.955 Hrs
Fraction sorbed to airborne particulates (phi):
9.82E-005 (Junge-Pankow, Mackay avg)
4.19E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 25.2 L/kg (Kow method)
Log Koc: 1.401 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.567E-001 L/mol-sec
Kb Half-Life at pH 8: 51.178 days
Kb Half-Life at pH 7: 1.401 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0022 days (HL = 0.00995 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.030 (BCF = 1.072)
Log BAF Arnot-Gobas method (upper trophic) = 0.030 (BAF = 1.072)
log Kow used: 0.79 (estimated)
Volatilization from Water:
Henry LC: 7.07E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1075 hours (44.8 days)
Half-Life from Model Lake : 1.184E+004 hours (493.2 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.518 4.13 1000
Water 39.8 360 1000
Soil 59.6 720 1000
Sediment 0.0896 3.24e+003 0
Persistence Time: 376 hr