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CAS Num: 000096-48-0
SMILES : O=C(OCC1)C1
CHEM : 2(3H)-Furanone, dihydro-
MOL FOR: C4 H6 O2
MOL WT : 86.09
------------------------------ 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) = -0.31
Log Kow (Exper. database match) = -0.64
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 176.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -42.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.295 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 39.4 (Mean VP of Antoine & Grain methods)
MP (exp database): -43.3 deg C
BP (exp database): 204 deg C
VP (exp database): 4.50E-01 mm Hg (6.00E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.475e+005
log Kow used: -0.64 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: WEAST,RC (1972)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58536 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-004 atm-m3/mole (1.04E+001 Pa-m3/mole)
Group Method: 1.81E-005 atm-m3/mole (1.84E+000 Pa-m3/mole)
Exper Database: 5.27E-08 atm-m3/mole (5.34E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.467E-008 atm-m3/mole (7.566E-003 Pa-m3/mole)
VP: 0.295 mm Hg (source: MPBPVP)
WS: 4.48E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.64 (exp database)
Log Kaw used: -5.667 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.027
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8807
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1491 (weeks )
Biowin4 (Primary Survey Model) : 3.9525 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8589
Biowin6 (MITI Non-Linear Model): 0.9607
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6479
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): 60 Pa (0.45 mm Hg)
Log Koa (Koawin est ): 5.027
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5E-008
Octanol/air (Koa) model: 2.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.81E-006
Mackay model : 4E-006
Octanol/air (Koa) model: 2.09E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.3087 E-12 cm3/molecule-sec
Half-Life = 4.633 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 55.596 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.9E-006 (Junge-Pankow, Mackay avg)
2.09E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.477 L/kg (MCI method)
Log Koc: 0.811 (MCI method)
Koc : 3.203 L/kg (Kow method)
Log Koc: 0.506 (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) = -2.4263 days (HL = 0.003747 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8974)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8974)
log Kow used: -0.64 (expkow database)
Volatilization from Water:
Henry LC: 5.27E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.031E+004 hours (429.5 days)
Half-Life from Model Lake : 1.125E+005 hours (4689 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 0.966 111 1000
Water 34.1 360 1000
Soil 64.8 720 1000
Sediment 0.0718 3.24e+003 0
Persistence Time: 562 hr