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CAS Number: 488-93-7

SMILES : OC(=O)c1ccoc1

CHEM : Furan-3-carboxylic acid


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

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