CAS Number: 597-71-7
SMILES : O=C(OCC(COC(=O)C)(COC(=O)C)COC(=O)C)C
CHEM   : 1,3-Propanediol, 2,2-bis (acetyloxy)methyl -, diacetate
MOL FOR: C13 H20 O8 
MOL WT : 304.30
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  0.85
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  328.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0155  (Modified Grain method)
    MP  (exp database):  83.5 deg C
    Subcooled liquid VP: 0.00042 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0561 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2186
       log Kow used: 0.85 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8220 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10593 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.35E-012  atm-m3/mole  (7.45E-007 Pa-m3/mole)
   Group Method:   2.74E-014  atm-m3/mole  (2.78E-009 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:  2.125E-008 atm-m3/mole  (2.153E-003 Pa-m3/mole)
      VP:   0.000116 mm Hg (source: MPBPVP)
      WS:   2.19E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -9.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.372
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1155
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8754  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4487
   Biowin6 (MITI Non-Linear Model):   0.9967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9749
 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):  0.056 Pa (0.00042 mm Hg)
  Log Koa (Koawin est  ): 10.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  0.00578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.316 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5211 E-12 cm3/molecule-sec
      Half-Life =     1.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0031 (Junge-Pankow, Mackay avg)
      0.316 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1109  L/kg (MCI method)
      Log Koc:  3.045       (MCI method)
      Koc    :  18.37  L/kg (Kow method)
      Log Koc:  1.264       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.599E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.179  days   
  Kb Half-Life at pH 7:       1.374  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 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) = -4.3201 days (HL = 4.785e-005 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.010 (BCF = 1.022)
   Log BAF Arnot-Gobas method (upper trophic) = 0.010 (BAF = 1.022)
       log Kow used: 0.85 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.74E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.727E+010  hours   (1.553E+009 days)
    Half-Life from Model Lake : 4.066E+011  hours   (1.694E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.81e-007       34.1         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.627           3.24e+003    0          
     Persistence Time: 784 hr