CAS Num: 000133-37-9
SMILES : O=C(O)C(O)C(O)C(=O)O
CHEM   : Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-(.+-.)-
MOL FOR: C4 H6 O6 
MOL WT : 150.09
------------------------------ 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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  355.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.29E-005  (Modified Grain method)
    MP  (exp database):  147 deg C
    Subcooled liquid VP: 1.68E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000224 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.00 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.82e+005 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  2.15e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  5.6e+005 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  2.46e+005 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.32E-010  atm-m3/mole  (1.33E-005 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:  1.912E-014 atm-m3/mole  (1.937E-009 Pa-m3/mole)
      VP:   9.68E-008 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:  -1.00  (KowWin est)
  Log Kaw used:  -8.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1389
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.9166  (days        )
   Biowin4 (Primary Survey Model) :   4.6612  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8489
   Biowin6 (MITI Non-Linear Model):   0.9064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1435
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 7.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  4.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.000364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8476 E-12 cm3/molecule-sec
      Half-Life =     0.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.422 (Junge-Pankow, Mackay avg)
      0.000364 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1  L/kg (MCI method)
      Log Koc:  0.000       (MCI method)
      Koc    :  0.06022  L/kg (Kow method)
      Log Koc:  -1.220      (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) = -1.9748 days (HL = 0.0106 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8962)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8962)
       log Kow used: -1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.434E+006  hours   (2.264E+005 days)
    Half-Life from Model Lake : 5.928E+007  hours   (2.47E+006 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       0.0268          18.5         1000       
   Water     26.4            55.9         1000       
   Soil      73.5            112          1000       
   Sediment  0.0345          503          0          
     Persistence Time: 123 hr