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CAS Num: 014400-67-0
SMILES : O=C(C=C(O1)C)C1C
CHEM : 3(2H)-Furanone, 2,5-dimethyl-
MOL FOR: C6 H8 O2
MOL WT : 112.13
------------------------------ 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) = 0.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 175.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.66 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 222 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.634e+004
log Kow used: 0.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60759 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-005 atm-m3/mole (1.20E+000 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: 5.285E-006 atm-m3/mole (5.355E-001 Pa-m3/mole)
VP: 1.66 mm Hg (source: MPBPVP)
WS: 4.63E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.43 (KowWin est)
Log Kaw used: -3.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.743
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3536
Biowin2 (Non-Linear Model) : 0.0783
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9202 (weeks )
Biowin4 (Primary Survey Model) : 3.6540 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5172
Biowin6 (MITI Non-Linear Model): 0.4882
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0063
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): 203 Pa (1.52 mm Hg)
Log Koa (Koawin est ): 3.743
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.48E-008
Octanol/air (Koa) model: 1.36E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.35E-007
Mackay model : 1.18E-006
Octanol/air (Koa) model: 1.09E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.0197 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.188 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Fraction sorbed to airborne particulates (phi):
8.59E-007 (Junge-Pankow, Mackay avg)
1.09E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.366 L/kg (MCI method)
Log Koc: 0.527 (MCI method)
Koc : 18.53 L/kg (Kow method)
Log Koc: 1.268 (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) = -1.2954 days (HL = 0.05065 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.034 (BCF = 1.082)
Log BAF Arnot-Gobas method (upper trophic) = 0.034 (BAF = 1.082)
log Kow used: 0.43 (estimated)
Volatilization from Water:
Henry LC: 1.19E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 53.18 hours (2.216 days)
Half-Life from Model Lake : 668.9 hours (27.87 days)
Removal In Wastewater Treatment:
Total removal: 2.51 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.272 1.59 1000
Water 45.3 360 1000
Soil 54.4 720 1000
Sediment 0.0893 3.24e+003 0
Persistence Time: 327 hr