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CAS Num: 000088-14-2

SMILES : O=C(O)c(occ1)c1

CHEM : 2-Furancarboxylic acid

MOL FOR: C5 H4 O3

MOL WT : 112.09

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.00

Log Kow (Exper. database match) = 0.64

Exper. Ref: POMONA (1987)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.00571 (Modified Grain method)

VP (Pa, 25 deg C) : 0.761 (Modified Grain method)

MP (exp database): 133.5 deg C

BP (exp database): 231 deg C

Subcooled liquid VP: 0.0701 mm Hg (25 deg C, Mod-Grain method)

: 9.34 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 3.041e+004

log Kow used: 0.64 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3.71e+004 mg/L (15 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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: 2.769E-008 atm-m3/mole (2.806E-003 Pa-m3/mole)

VP: 0.00571 mm Hg (source: MPBPVP)

WS: 3.04E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.64 (exp database)

Log Kaw used: -5.355 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.995

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): 9.35 Pa (0.0701 mm Hg)

Log Koa (Koawin est ): 5.995

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.21E-007

Octanol/air (Koa) model: 2.43E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.16E-005

Mackay model : 2.57E-005

Octanol/air (Koa) model: 1.94E-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):

1.86E-005 (Junge-Pankow, Mackay avg)

1.94E-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 : 3.234 L/kg (Kow method)

Log Koc: 0.510 (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) = -1.1857 days (HL = 0.0652 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.089 (BCF = 1.227)

Log BAF Arnot-Gobas method (upper trophic) = 0.089 (BAF = 1.227)

log Kow used: 0.64 (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: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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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