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CAS Number: 18114-49-3
SMILES : CC(=O)C1(CC2(C(O1)(OC(O2)(C)C(=O)C)C)O)C
CHEM : 1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[4,5-d][1,3]dioxol-5-y
l)ethanone
MOL FOR: C12 H18 O6
MOL WT : 258.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.97E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00012 (Modified Grain method)
Subcooled liquid VP: 9.98E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00133 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1957
log Kow used: 1.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.73E-017 atm-m3/mole (3.78E-012 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: 1.558E-010 atm-m3/mole (1.578E-005 Pa-m3/mole)
VP: 8.97E-007 mm Hg (source: MPBPVP)
WS: 1.96E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (KowWin est)
Log Kaw used: -14.817 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.627
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1396
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7090 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7877 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4759
Biowin6 (MITI Non-Linear Model): 0.1604
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5742
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00133 Pa (9.98E-006 mm Hg)
Log Koa (Koawin est ): 16.627
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00225
Octanol/air (Koa) model: 1.04E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0753
Mackay model : 0.153
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.0402 E-12 cm3/molecule-sec
Half-Life = 1.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.784 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.114 (Junge-Pankow, Mackay avg)
1 (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 : 43.07 L/kg (Kow method)
Log Koc: 1.634 (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 = 0.862 (BCF = 7.272 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2738 days (HL = 0.05324 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.681 (BCF = 4.793)
Log BAF Arnot-Gobas method (upper trophic) = 0.681 (BAF = 4.793)
log Kow used: 1.81 (estimated)
Volatilization from Water:
Henry LC: 3.73E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.523E+013 hours (1.051E+012 days)
Half-Life from Model Lake : 2.752E+014 hours (1.147E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 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 2.85e-010 25.6 1000
Water 40.1 4.32e+003 1000
Soil 59.8 8.64e+003 1000
Sediment 0.0988 3.89e+004 0
Persistence Time: 1.95e+003 hr