CAS Num: 000096-26-4
SMILES : O=C(CO)CO
CHEM   : 2-Propanone, 1,3-dihydroxy-
MOL FOR: C3 H6 O3 
MOL WT : 90.08
------------------------------ 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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  214.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00445  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.594  (Modified Grain method)
    MP  (exp database):  90 deg C
    Subcooled liquid VP: 0.0188 mm Hg (25 deg C, Mod-Grain method)
                       : 2.51 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.032e+005
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3644e+005 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       a-,b-Ketone alcohol

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.21E-003  atm-m3/mole  (1.22E+002 Pa-m3/mole)
   Group Method:   1.81E-012  atm-m3/mole  (1.84E-007 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:  1.048E-009 atm-m3/mole  (1.062E-004 Pa-m3/mole)
      VP:   0.00445 mm Hg (source: MPBPVP)
      WS:   5.03E+005 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -1.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0290
   Biowin2 (Non-Linear Model)     :   0.9710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2976  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9545  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9830
   Biowin6 (MITI Non-Linear Model):   0.9741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7617
 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):  2.51 Pa (0.0188 mm Hg)
  Log Koa (Koawin est  ): 0.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  9.68E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-005 
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  7.75E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1835 E-12 cm3/molecule-sec
      Half-Life =     2.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      6.95E-005 (Junge-Pankow, Mackay avg)
      7.75E-011 (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    :  0.8037  L/kg (Kow method)
      Log Koc:  -0.095      (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) = -2.2413 days (HL = 0.005738 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
   Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8969)
       log Kow used: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.428  hours
    Half-Life from Model Lake :      95.16  hours   (3.965 days)

 Removal In Wastewater Treatment:
    Total removal:              34.49  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.25  percent
    Total to Air:               33.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.2            49.5         1000       
   Water     52.3            208          1000       
   Soil      18.4            416          1000       
   Sediment  0.0925          1.87e+003    0          
     Persistence Time: 104 hr