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CAS Num: 004418-26-2
SMILES : O=C(OC(=C1)C)C([Na])(C1(=O))C(=O)C
CHEM : 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium
MOL FOR: C8 H7 O4 Na1
MOL WT : 190.13
------------------------------ 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) = -0.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 559.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 240.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.84E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.12E-010 (Modified Grain method)
Subcooled liquid VP: 8.21E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.09E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.134e+004
log Kow used: -0.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0986e+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 : Incomplete
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: 1.052E-017 atm-m3/mole (1.066E-012 Pa-m3/mole)
VP: 3.84E-012 mm Hg (source: MPBPVP)
WS: 9.13E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
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): 1.09E-007 Pa (8.21E-010 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 27.4
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.4480 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.636 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):
0.999 (Junge-Pankow, Mackay avg)
not available (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 : 11.85 L/kg (Kow method)
Log Koc: 1.074 (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) = -2.6156 days (HL = 0.002423 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.002 (BCF = 1.004)
Log BAF Arnot-Gobas method (upper trophic) = 0.002 (BAF = 1.004)
log Kow used: 0.78 (estimated)
Volatilization from Water:
Henry LC: 1.05E-017 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 7.676E+013 hours (3.198E+012 days)
Half-Life from Model Lake : 8.374E+014 hours (3.489E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 3.89e-007 2.88 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr