CAS Number: 124590-31-4
SMILES : O=C(O)CC(=O)OCC4OC(Oc2cc3OC=C(c1ccc(O)cc1)C(=O)c3cc2)C(O)C(O)C4O
CHEM   : 
MOL FOR: C24 H22 O12 
MOL WT : 502.44
------------------------------ 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) =  0.58
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  733.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-023  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.24E-020  (Modified Grain method)
    Subcooled liquid VP: 2.06E-019 mm Hg (25 deg C, Mod-Grain method)
                       : 2.75E-017 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2074
       log Kow used: 0.58 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9318e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters-acid
       Phenols-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.88E-031  atm-m3/mole  (3.93E-026 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:  2.958E-026 atm-m3/mole  (2.997E-021 Pa-m3/mole)
      VP:   9.28E-023 mm Hg (source: MPBPVP)
      WS:   2.07E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -28.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.380
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2705
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9826  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2877  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0244
   Biowin6 (MITI Non-Linear Model):   0.3907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8883
 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):  2.75E-017 Pa (2.06E-019 mm Hg)
  Log Koa (Koawin est  ): 29.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+011 
       Octanol/air (Koa) model:  5.89E+016 
   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 = 291.0052 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.464 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  0.937  L/kg (Kow method)
      Log Koc:  -0.028      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.394E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.487  days   
  Kb Half-Life at pH 7:      14.872  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) = -2.3091 days (HL = 0.004907 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.015 (BCF = 0.9651)
   Log BAF Arnot-Gobas method (upper trophic) = -0.015 (BAF = 0.9651)
       log Kow used: 0.58 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.88E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.382E+027  hours   (1.409E+026 days)
    Half-Life from Model Lake :  3.69E+028  hours   (1.537E+027 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.31e-011       0.66         1000       
   Water     30.6            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 640 hr