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CAS Number: 488-93-7
SMILES : OC(=O)c1ccoc1
CHEM : Furan-3-carboxylic acid
MOL FOR: C5 H4 O3
MOL WT : 112.09
------------------------------ 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) = 1.24
Log Kow (Exper. database match) = 1.03
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 217.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0147 (Modified Grain method)
VP (Pa, 25 deg C) : 1.96 (Modified Grain method)
MP (exp database): 122.5 deg C
Subcooled liquid VP: 0.137 mm Hg (25 deg C, Mod-Grain method)
: 18.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.412e+004
log Kow used: 1.03 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14955 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-007 atm-m3/mole (1.10E-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: 1.535E-007 atm-m3/mole (1.556E-002 Pa-m3/mole)
VP: 0.0147 mm Hg (source: MPBPVP)
WS: 1.41E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.03 (exp database)
Log Kaw used: -5.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.385
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8710
Biowin2 (Non-Linear Model) : 0.9789
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0393 (weeks )
Biowin4 (Primary Survey Model) : 3.6938 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7803
Biowin6 (MITI Non-Linear Model): 0.8904
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8154
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): 18.3 Pa (0.137 mm Hg)
Log Koa (Koawin est ): 6.385
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.64E-007
Octanol/air (Koa) model: 5.96E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.93E-006
Mackay model : 1.31E-005
Octanol/air (Koa) model: 4.77E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.5160 E-12 cm3/molecule-sec
Half-Life = 0.689 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.272 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.54E-006 (Junge-Pankow, Mackay avg)
4.77E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.083 L/kg (MCI method)
Log Koc: 0.958 (MCI method)
Koc : 5.314 L/kg (Kow method)
Log Koc: 0.725 (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) = -1.0659 days (HL = 0.08593 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.246 (BCF = 1.76)
Log BAF Arnot-Gobas method (upper trophic) = 0.246 (BAF = 1.76)
log Kow used: 1.03 (expkow database)
Volatilization from Water:
Henry LC: 1.08E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5741 hours (239.2 days)
Half-Life from Model Lake : 6.271E+004 hours (2613 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 16.5 1000
Water 36.2 360 1000
Soil 62.7 720 1000
Sediment 0.0801 3.24e+003 0
Persistence Time: 457 hr