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CAS Number: 517-23-7
SMILES : O=C(OCC1)C1C(=O)C
CHEM : 2(3H)-Furanone, 3-acetyldihydro-
MOL FOR: C6 H8 O3
MOL WT : 128.13
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = -1.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.031 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.14 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 142 @ 30 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.45 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0048e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.91E-008 atm-m3/mole (7.00E-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: 5.226E-009 atm-m3/mole (5.296E-004 Pa-m3/mole)
VP: 0.031 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: -1.45 (KowWin est)
Log Kaw used: -5.549 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.099
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8676
Biowin2 (Non-Linear Model) : 0.9920
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0338 (weeks )
Biowin4 (Primary Survey Model) : 3.8696 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8447
Biowin6 (MITI Non-Linear Model): 0.9220
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3359
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): 4.03 Pa (0.0302 mm Hg)
Log Koa (Koawin est ): 4.099
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.45E-007
Octanol/air (Koa) model: 3.08E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.69E-005
Mackay model : 5.96E-005
Octanol/air (Koa) model: 2.47E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.5009 E-12 cm3/molecule-sec
Half-Life = 2.376 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.517 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.33E-005 (Junge-Pankow, Mackay avg)
2.47E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.351 L/kg (MCI method)
Log Koc: 0.371 (MCI method)
Koc : 1.791 L/kg (Kow method)
Log Koc: 0.253 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8007 days (HL = 0.001582 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)
log Kow used: -1.45 (estimated)
Volatilization from Water:
Henry LC: 6.91E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9592 hours (399.7 days)
Half-Life from Model Lake : 1.047E+005 hours (4364 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 1.18 57 1000
Water 38.5 360 1000
Soil 60.3 720 1000
Sediment 0.0742 3.24e+003 0
Persistence Time: 508 hr