CAS Number: 91052-72-1
SMILES : OCC(O)COC(=O)CC(=O)CCC
CHEM   : 2,3-dihydroxypropyl 3-oxohexanoate
MOL FOR: C9 H16 O5 
MOL WT : 204.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  -1.33
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  331.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000234  (Modified Grain method)
    Subcooled liquid VP: 9.06E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00121 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.654e+005
       log Kow used: -1.33 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.90E-013  atm-m3/mole  (4.96E-008 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:  8.365E-013 atm-m3/mole  (8.475E-008 Pa-m3/mole)
      VP:   1.76E-006 mm Hg (source: MPBPVP)
      WS:   5.65E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.33  (KowWin est)
  Log Kaw used:  -10.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.368
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1488
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1855  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0187  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0851
   Biowin6 (MITI Non-Linear Model):   0.9817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7661
 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):  0.00121 Pa (9.06E-006 mm Hg)
  Log Koa (Koawin est  ): 9.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.000573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0823 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.0438 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3002 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.124 (Junge-Pankow, Mackay avg)
      0.0438 (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    :  0.3137  L/kg (Kow method)
      Log Koc:  -0.503      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 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) = -3.3574 days (HL = 0.0004391 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8939)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8939)
       log Kow used: -1.33 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+009  hours   (7.115E+007 days)
    Half-Life from Model Lake : 1.863E+010  hours   (7.761E+008 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       1.14e-005       12.1         1000       
   Water     30.6            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 640 hr