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CAS Number: 131222-81-6
SMILES : CC1C(=O)C(=O)C(O1)C
CHEM : (5S)-2,5-dimethyloxolane-3,4-dione
MOL FOR: C6 H8 O3
MOL WT : 128.13
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.12 (Modified Grain method)
VP (Pa, 25 deg C) : 15.9 (Modified Grain method)
Subcooled liquid VP: 0.149 mm Hg (25 deg C, Mod-Grain method)
: 19.9 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3493e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.77E-008 atm-m3/mole (6.86E-003 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: 2.023E-008 atm-m3/mole (2.050E-003 Pa-m3/mole)
VP: 0.12 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.87 (KowWin est)
Log Kaw used: -5.558 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.688
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3392
Biowin2 (Non-Linear Model) : 0.0962
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9074 (weeks )
Biowin4 (Primary Survey Model) : 3.6531 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3581
Biowin6 (MITI Non-Linear Model): 0.1824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4986
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): 19.9 Pa (0.149 mm Hg)
Log Koa (Koawin est ): 3.688
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E-007
Octanol/air (Koa) model: 1.2E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.45E-006
Mackay model : 1.21E-005
Octanol/air (Koa) model: 9.57E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.4214 E-12 cm3/molecule-sec
Half-Life = 0.861 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.333 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.77E-006 (Junge-Pankow, Mackay avg)
9.57E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.2196 L/kg (Kow method)
Log Koc: -0.658 (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) = -1.9482 days (HL = 0.01127 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -1.87 (estimated)
Volatilization from Water:
Henry LC: 6.77E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9790 hours (407.9 days)
Half-Life from Model Lake : 1.069E+005 hours (4454 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.948 20.7 1000
Water 41.3 360 1000
Soil 57.6 720 1000
Sediment 0.0773 3.24e+003 0
Persistence Time: 459 hr