CAS Number: 99-32-1
SMILES : OC(=O)C1=CC(=O)C=C(C(=O)O)O1
CHEM   : Chelidonic acid
MOL FOR: C7 H4 O6 
MOL WT : 184.11
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  1.48
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  382.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.57E-006  (Modified Grain method)
    MP  (exp database):  262 deg C
    Subcooled liquid VP: 2.23E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00297 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  7111
       log Kow used: 1.48 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.43e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.70E-015  atm-m3/mole  (3.75E-010 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:  1.935E-012 atm-m3/mole  (1.961E-007 Pa-m3/mole)
      VP:   5.68E-008 mm Hg (source: MPBPVP)
      WS:   7.11E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -12.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.300
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4647
   Biowin2 (Non-Linear Model)     :   0.0996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4904  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3213  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6583
   Biowin6 (MITI Non-Linear Model):   0.5654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4134
 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):  0.00297 Pa (2.23E-005 mm Hg)
  Log Koa (Koawin est  ): 14.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0352 
       Mackay model           :  0.0747 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3305 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.748 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.0549 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  12  L/kg (Kow method)
      Log Koc:  1.079       (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 v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7993 days (HL = 0.1587 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.553 (BCF = 3.573)
   Log BAF Arnot-Gobas method (upper trophic) = 0.553 (BAF = 3.573)
       log Kow used: 1.48 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.147E+011  hours   (8.946E+009 days)
    Half-Life from Model Lake : 2.342E+012  hours   (9.76E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.16e-007       10           1000       
   Water     28.1            208          1000       
   Soil      71.8            416          1000       
   Sediment  0.0592          1.87e+003    0          
     Persistence Time: 414 hr