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CAS Number: 17048-39-4
SMILES : O=C(Oc1c(OC(=O)C)cc(cc1OC(=O)C)C(=O)Oc2cc(C(=O)O)cc(O)c2O)C
CHEM   : 
MOL FOR: C20 H16 O12 
MOL WT : 448.34
------------------------------ 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) =  1.44
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  591.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-015  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 1.42E-010 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  344.4
       log Kow used: 1.44 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2450.7 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters-acid
       Phenols, Poly -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.87E-024  atm-m3/mole  (4.93E-019 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:  5.567E-018 atm-m3/mole  (5.641E-013 Pa-m3/mole)
      VP:   3.25E-015 mm Hg (source: MPBPVP)
      WS:   344 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -21.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.141
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6393
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9699  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2039  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2928
   Biowin6 (MITI Non-Linear Model):   0.9654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3301
 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):  1.41E-010 Pa (1.06E-012 mm Hg)
  Log Koa (Koawin est  ): 23.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+004 
       Octanol/air (Koa) model:  3.4E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0239 E-12 cm3/molecule-sec
      Half-Life =     1.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  8835  L/kg (MCI method)
      Log Koc:  3.946       (MCI method)
      Koc    :  14.28  L/kg (Kow method)
      Log Koc:  1.155       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.397E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.783  hours  
  Kb Half-Life at pH 7:       5.743  days   
    (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) = -5.2876 days (HL = 5.158e-006 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.151 (BCF = 1.416)
   Log BAF Arnot-Gobas method (upper trophic) = 0.151 (BAF = 1.416)
       log Kow used: 1.44 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.87E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.546E+020  hours   (1.061E+019 days)
    Half-Life from Model Lake : 2.777E+021  hours   (1.157E+020 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.19e-010       32           1000       
   Water     15.1            360          1000       
   Soil      80.9            720          1000       
   Sediment  4.01            3.24e+003    0          
     Persistence Time: 813 hr