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CAS Number: 930-27-8
SMILES : Cc1ccoc1
CHEM : 3-Methylfuran
MOL FOR: C5 H6 O1
MOL WT : 82.10
------------------------------ 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) = 1.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 84.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -67.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 155 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.06E+004 (Mean VP of Antoine & Grain methods)
BP (exp database): 66 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3030
log Kow used: 1.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4587 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.93E-003 atm-m3/mole (6.01E+002 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: 5.526E-003 atm-m3/mole (5.599E+002 Pa-m3/mole)
VP: 155 mm Hg (source: MPBPVP)
WS: 3.03E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (KowWin est)
Log Kaw used: -0.615 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.525
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7631
Biowin2 (Non-Linear Model) : 0.9183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9429 (weeks )
Biowin4 (Primary Survey Model) : 3.6608 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5340
Biowin6 (MITI Non-Linear Model): 0.6949
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1780
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): 2.03E+004 Pa (152 mm Hg)
Log Koa (Koawin est ): 2.525
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.48E-010
Octanol/air (Koa) model: 8.22E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.35E-009
Mackay model : 1.18E-008
Octanol/air (Koa) model: 6.58E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.8652 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.212 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.59E-009 (Junge-Pankow, Mackay avg)
6.58E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 128.3 L/kg (MCI method)
Log Koc: 2.108 (MCI method)
Koc : 45.42 L/kg (Kow method)
Log Koc: 1.657 (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 = 0.927 (BCF = 8.457 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6276 days (HL = 0.2357 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.913 (BCF = 8.184)
Log BAF Arnot-Gobas method (upper trophic) = 0.913 (BAF = 8.184)
log Kow used: 1.91 (estimated)
Volatilization from Water:
Henry LC: 0.00593 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.014 hours
Half-Life from Model Lake : 87.04 hours (3.627 days)
Removal In Wastewater Treatment:
Total removal: 70.26 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 0.93 percent
Total to Air: 69.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.74 2.75 1000
Water 58.6 360 1000
Soil 38.2 720 1000
Sediment 0.406 3.24e+003 0
Persistence Time: 108 hr