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CAS Number: 41763-99-9
SMILES : CC1C(=O)C=CO1
CHEM : 2-methylfuran-3-one
MOL FOR: C5 H6 O2
MOL WT : 98.10
------------------------------ 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) = -0.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 155.41 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.321 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 42.7 (Mean VP of Antoine & Grain methods)
MP (exp database): 18 deg C
BP (exp database): 210 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.505e+005
log Kow used: -0.12 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+004 mg/L (15 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1139e+005 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 : 7.58E-006 atm-m3/mole (7.68E-001 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: 2.753E-007 atm-m3/mole (2.790E-002 Pa-m3/mole)
VP: 0.321 mm Hg (source: MPBPVP)
WS: 1.51E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.12 (KowWin est)
Log Kaw used: -3.509 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.389
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3603
Biowin2 (Non-Linear Model) : 0.0939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9512 (weeks )
Biowin4 (Primary Survey Model) : 3.6742 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5647
Biowin6 (MITI Non-Linear Model): 0.5907
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0002
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): 39.6 Pa (0.297 mm Hg)
Log Koa (Koawin est ): 3.389
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.58E-008
Octanol/air (Koa) model: 6.01E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.74E-006
Mackay model : 6.06E-006
Octanol/air (Koa) model: 4.81E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.1987 E-12 cm3/molecule-sec
Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.778 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec
Half-Life = 1.310 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Hrs
Fraction sorbed to airborne particulates (phi):
4.4E-006 (Junge-Pankow, Mackay avg)
4.81E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.098 L/kg (MCI method)
Log Koc: 0.322 (MCI method)
Koc : 9.199 L/kg (Kow method)
Log Koc: 0.964 (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) = -1.5739 days (HL = 0.02667 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9346)
Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9346)
log Kow used: -0.12 (estimated)
Volatilization from Water:
Henry LC: 7.58E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 77.51 hours (3.23 days)
Half-Life from Model Lake : 928.7 hours (38.69 days)
Removal In Wastewater Treatment:
Total removal: 2.27 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.511 3.19 1000
Water 46.3 360 1000
Soil 53.1 720 1000
Sediment 0.0889 3.24e+003 0
Persistence Time: 330 hr