CAS Number: 113270-18-1
SMILES : c1ccc(cc1)C(=O)OCC2C(C(C(C(O2)Oc3cc(c(cc3)CO)O)O)O)O
CHEM   : 
MOL FOR: C20 H22 O9 
MOL WT : 406.39
------------------------------ 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) =  0.35
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  605.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-017  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.92E-015  (Modified Grain method)
    Subcooled liquid VP: 5.63E-015 mm Hg (25 deg C, Mod-Grain method)
                       : 7.51E-013 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5330
       log Kow used: 0.35 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Phenols
       Benzyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.22E-023  atm-m3/mole  (6.31E-018 Pa-m3/mole)
   Group Method:   1.04E-031  atm-m3/mole  (1.06E-026 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:  1.445E-021 atm-m3/mole  (1.464E-016 Pa-m3/mole)
      VP:   1.44E-017 mm Hg (source: MPBPVP)
      WS:   5.33E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -20.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.945
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3916
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0928  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1201  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8740
   Biowin6 (MITI Non-Linear Model):   0.3963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2111
 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):  7.51E-013 Pa (5.63E-015 mm Hg)
  Log Koa (Koawin est  ): 20.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+006 
       Octanol/air (Koa) model:  2.16E+008 
   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 = 263.2620 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.253 Min
   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    :  184.7  L/kg (MCI method)
      Log Koc:  2.266       (MCI method)
      Koc    :  2.303  L/kg (Kow method)
      Log Koc:  0.362       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  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) = -3.6204 days (HL = 0.0002397 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9358)
   Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9358)
       log Kow used: 0.35 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+019  hours   (7.906E+017 days)
    Half-Life from Model Lake :  2.07E+020  hours   (8.625E+018 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.16e-007       0.975        1000       
   Water     17.9            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.161           3.24e+003    0          
     Persistence Time: 761 hr