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CAS Num: 000520-45-6
SMILES : O=C(OC(=CC1(=O))C)C1C(=O)C
CHEM : 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-
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) = 0.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 323.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00142 (Modified Grain method)
VP (Pa, 25 deg C) : 0.189 (Modified Grain method)
MP (exp database): 109 deg C
BP (exp database): 270 deg C
VP (exp database): 1.25E-03 mm Hg (1.67E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00847 mm Hg (25 deg C, exp database VP )
: 1.13 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.359e+004
log Kow used: 0.78 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 690 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0769e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.73E-010 atm-m3/mole (1.75E-005 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: 2.312E-008 atm-m3/mole (2.342E-003 Pa-m3/mole)
VP: 0.00142 mm Hg (source: MPBPVP)
WS: 1.36E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.78 (KowWin est)
Log Kaw used: -8.150 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.930
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8553
Biowin2 (Non-Linear Model) : 0.9780
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9228 (weeks )
Biowin4 (Primary Survey Model) : 3.7897 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8106
Biowin6 (MITI Non-Linear Model): 0.8484
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0309
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): 1.13 Pa (0.00847 mm Hg)
Log Koa (Koawin est ): 8.930
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.66E-006
Octanol/air (Koa) model: 0.000209
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.59E-005
Mackay model : 0.000212
Octanol/air (Koa) model: 0.0164
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.7863 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.629 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.000154 (Junge-Pankow, Mackay avg)
0.0164 (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 : 48.1 L/kg (Kow method)
Log Koc: 1.682 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -2.2482 days (HL = 0.005647 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.002 (BCF = 1.006)
Log BAF Arnot-Gobas method (upper trophic) = 0.002 (BAF = 1.006)
log Kow used: 0.78 (estimated)
Volatilization from Water:
Henry LC: 1.73E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.389E+006 hours (1.829E+005 days)
Half-Life from Model Lake : 4.787E+007 hours (1.995E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.00365 2.87 1000
Water 30.6 360 1000
Soil 69.3 720 1000
Sediment 0.069 3.24e+003 0
Persistence Time: 636 hr