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