CAS Number: 99-14-9
SMILES : O=C(O)C(CC(=O)O)CC(=O)O
CHEM   : 1,2,3-Propanetricarboxylic acid
MOL FOR: C6 H8 O6 
MOL WT : 176.13
------------------------------ 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) =  -1.08
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  377.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000137  (Modified Grain method)
    MP  (exp database):  166 deg C
    Subcooled liquid VP: 2.91E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00388 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.32e+005 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7896e+005 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 :   5.34E-017  atm-m3/mole  (5.41E-012 Pa-m3/mole)
   Group Method:   8.68E-019  atm-m3/mole  (8.79E-014 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.387E-013 atm-m3/mole  (2.419E-008 Pa-m3/mole)
      VP:   1.03E-006 mm Hg (source: MPBPVP)
      WS:   1E+006 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -14.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.581
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8818
   Biowin2 (Non-Linear Model)     :   0.9196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.9038  (days        )
   Biowin4 (Primary Survey Model) :   4.7503  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7798
   Biowin6 (MITI Non-Linear Model):   0.8326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2825
 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):  0.00388 Pa (2.91E-005 mm Hg)
  Log Koa (Koawin est  ): 13.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000773 
       Octanol/air (Koa) model:  9.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0272 
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  0.999 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4845 E-12 cm3/molecule-sec
      Half-Life =     1.950 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0427 (Junge-Pankow, Mackay avg)
      0.999 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  63.95  L/kg (MCI method)
      Log Koc:  1.806       (MCI method)
      Koc    :  0.3617  L/kg (Kow method)
      Log Koc:  -0.442      (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) = -1.3233 days (HL = 0.0475 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8988)
   Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8988)
       log Kow used: -1.08 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.68E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.952E+014  hours   (3.73E+013 days)
    Half-Life from Model Lake : 9.766E+015  hours   (4.069E+014 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.63e-011       46.8         1000       
   Water     22.1            55.9         1000       
   Soil      77.9            112          1000       
   Sediment  0.0505          503          0          
     Persistence Time: 128 hr