CAS Number: 134476-89-4
SMILES : c1ccc(cc1)C(=O)OCC2=CC(C(C(C2O)OC(=O)c3ccccc3)O)O
CHEM   : 
MOL FOR: C21 H20 O7 
MOL WT : 384.39
------------------------------ 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) =  1.22
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  525.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.68E-012  (Modified Grain method)
    Subcooled liquid VP: 2.8E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 3.73E-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):  349
       log Kow used: 1.22 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16596 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.00E-015  atm-m3/mole  (2.03E-010 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:  5.087E-017 atm-m3/mole  (5.154E-012 Pa-m3/mole)
      VP:   3.51E-014 mm Hg (source: MPBPVP)
      WS:   349 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.307
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6453
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1541  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1492  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9270
   Biowin6 (MITI Non-Linear Model):   0.6166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1704
 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):  3.73E-010 Pa (2.8E-012 mm Hg)
  Log Koa (Koawin est  ): 14.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E+003 
       Octanol/air (Koa) model:  49.8 
   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 = 122.8942 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.044 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  246.4  L/kg (MCI method)
      Log Koc:  2.392       (MCI method)
      Koc    :  4.424  L/kg (Kow method)
      Log Koc:  0.646       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.367E-001  L/mol-sec
  Kb Half-Life at pH 8:      58.684  days   
  Kb Half-Life at pH 7:       1.607  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.470 (BCF = 2.952 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.0790 days (HL = 0.0008337 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.091 (BCF = 1.232)
   Log BAF Arnot-Gobas method (upper trophic) = 0.091 (BAF = 1.232)
       log Kow used: 1.22 (estimated)
 
 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.739E+011  hours   (2.391E+010 days)
    Half-Life from Model Lake : 6.261E+012  hours   (2.609E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0117          0.49         1000       
   Water     19.4            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.217           3.24e+003    0          
     Persistence Time: 663 hr