CAS Number: 115356-00-8
SMILES : c1c(cc(c(c1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)c3cc(c(cc3Oc4c(c(c(cc4C(
         =O)O)O)O)O)O)O
CHEM   : 
MOL FOR: C27 H26 O18 
MOL WT : 638.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -1.39
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  993.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-032  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.39E-030  (Modified Grain method)
    Subcooled liquid VP: 9.19E-029 mm Hg (25 deg C, Mod-Grain method)
                       : 1.23E-026 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5290
       log Kow used: -1.39 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  520.73 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters-acid
       Phenols, Poly -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   Incomplete
   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:  1.588E-034 atm-m3/mole  (1.609E-029 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   5.29E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   2.1567
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9259  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1034  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1164
   Biowin6 (MITI Non-Linear Model):   0.3135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.2072
 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):  1.23E-026 Pa (9.19E-029 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+020 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.0302 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.057 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)
      not available (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1427  L/kg (MCI method)
      Log Koc:  3.154       (MCI method)
      Koc    :  0.487  L/kg (Kow method)
      Log Koc:  -0.312      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.775E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.511  days   
  Kb Half-Life at pH 7:       5.818  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) = -8.2814 days (HL = 5.231e-009 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8938)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8938)
       log Kow used: -1.39 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.84E-036 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.204E+032  hours   (2.168E+031 days)
    Half-Life from Model Lake : 5.677E+033  hours   (2.366E+032 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.52e-006       0.969        1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.778           3.24e+003    0          
     Persistence Time: 786 hr