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CAS Number: 110-00-9
SMILES : o1cccc1
CHEM : Furan
MOL FOR: C4 H4 O1
MOL WT : 68.08
------------------------------ 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) = 1.36
Log Kow (Exper. database match) = 1.34
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 59.30 (Adapted Stein & Brown method)
Melting Pt (deg C): -87.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 596 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.95E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -85.6 deg C
BP (exp database): 31.5 deg C
VP (exp database): 6.00E+02 mm Hg (8.00E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9751
log Kow used: 1.34 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+004 mg/L (25 deg C)
Exper. Ref: VALVANI,SC ET AL. (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12750 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.38E-003 atm-m3/mole (5.45E+002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.40E-03 atm-m3/mole (5.47E+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: 5.475E-003 atm-m3/mole (5.548E+002 Pa-m3/mole)
VP: 596 mm Hg (source: MPBPVP)
WS: 9.75E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.34 (exp database)
Log Kaw used: -0.656 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.996
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7151
Biowin2 (Non-Linear Model) : 0.8851
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0487 (weeks )
Biowin4 (Primary Survey Model) : 3.7495 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5425
Biowin6 (MITI Non-Linear Model): 0.7390
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
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): 8E+004 Pa (600 mm Hg)
Log Koa (Koawin est ): 1.996
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.75E-011
Octanol/air (Koa) model: 2.43E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-009
Mackay model : 3E-009
Octanol/air (Koa) model: 1.95E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.5000 E-12 cm3/molecule-sec
Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.169 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.18E-009 (Junge-Pankow, Mackay avg)
1.95E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.99 L/kg (MCI method)
Log Koc: 1.903 (MCI method)
Koc : 14.54 L/kg (Kow method)
Log Koc: 1.163 (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 = 0.551 (BCF = 3.557 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5914 days (HL = 0.2562 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.451 (BCF = 2.823)
Log BAF Arnot-Gobas method (upper trophic) = 0.451 (BAF = 2.823)
log Kow used: 1.34 (expkow database)
Volatilization from Water:
Henry LC: 0.0054 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.9314 hours (55.89 min)
Half-Life from Model Lake : 79.35 hours (3.306 days)
Removal In Wastewater Treatment:
Total removal: 68.29 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 0.80 percent
Total to Air: 67.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.21 6 1000
Water 62.9 360 1000
Soil 30.6 720 1000
Sediment 0.319 3.24e+003 0
Persistence Time: 101 hr