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CAS Num: 034003-72-0
SMILES : O(CC1(=O))C(C1)C
CHEM : 3(2H)-FURANONE, DIHYDRO-5-METHYL-
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ 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) = -0.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 152.53 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.59 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 612 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.716e+005
log Kow used: -0.20 (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 : 2.40E-006 atm-m3/mole (2.44E-001 Pa-m3/mole)
Group Method: 3.01E-007 atm-m3/mole (3.05E-002 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: 3.524E-006 atm-m3/mole (3.570E-001 Pa-m3/mole)
VP: 4.59 mm Hg (source: MPBPVP)
WS: 1.72E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.20 (KowWin est)
Log Kaw used: -4.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.808
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3594
Biowin2 (Non-Linear Model) : 0.0915
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9468 (weeks )
Biowin4 (Primary Survey Model) : 3.6713 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5858
Biowin6 (MITI Non-Linear Model): 0.6736
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0932
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): 561 Pa (4.21 mm Hg)
Log Koa (Koawin est ): 3.808
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.34E-009
Octanol/air (Koa) model: 1.58E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.93E-007
Mackay model : 4.28E-007
Octanol/air (Koa) model: 1.26E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.9911 E-12 cm3/molecule-sec
Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.890 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.1E-007 (Junge-Pankow, Mackay avg)
1.26E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.056 L/kg (MCI method)
Log Koc: 0.313 (MCI method)
Koc : 8.308 L/kg (Kow method)
Log Koc: 0.919 (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) = -1.6069 days (HL = 0.02472 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9268)
Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9268)
log Kow used: -0.20 (estimated)
Volatilization from Water:
Henry LC: 2.4E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 245.1 hours (10.21 days)
Half-Life from Model Lake : 2758 hours (114.9 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.06 7.78 1000
Water 45.9 360 1000
Soil 53 720 1000
Sediment 0.0879 3.24e+003 0
Persistence Time: 345 hr