CAS Number: 56994-83-3
SMILES : c1ccc(cc1)C=CC(=O)OC2C(C(C(OC2OC(=O)c3cc(c(c(c3)O)O)O)CO)O)O
CHEM   : 
MOL FOR: C22 H22 O11 
MOL WT : 462.41
------------------------------ 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) =  0.13
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  659.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-020  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.3E-017  (Modified Grain method)
    Subcooled liquid VP: 7.86E-017 mm Hg (25 deg C, Mod-Grain method)
                       : 1.05E-014 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3663
       log Kow used: 0.13 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2823e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.17E-031  atm-m3/mole  (2.20E-026 Pa-m3/mole)
   Group Method:   3.38E-038  atm-m3/mole  (3.42E-033 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:  1.616E-023 atm-m3/mole  (1.638E-018 Pa-m3/mole)
      VP:   9.73E-020 mm Hg (source: MPBPVP)
      WS:   3.66E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -29.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.182
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4801
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1201  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1411  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8830
   Biowin6 (MITI Non-Linear Model):   0.2931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1894
 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):  1.05E-014 Pa (7.86E-017 mm Hg)
  Log Koa (Koawin est  ): 29.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+008 
       Octanol/air (Koa) model:  3.73E+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 = 258.1633 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 260.8233 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.830 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.526 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  248.9  L/kg (MCI method)
      Log Koc:  2.396       (MCI method)
      Koc    :  2.837  L/kg (Kow method)
      Log Koc:  0.453       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.462E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.578  days   
  Kb Half-Life at pH 7:     325.775  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) = -5.1393 days (HL = 7.256e-006 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9189)
   Log BAF Arnot-Gobas method (upper trophic) = -0.037 (BAF = 0.9189)
       log Kow used: 0.13 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.17E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.802E+027  hours   (2.417E+026 days)
    Half-Life from Model Lake : 6.329E+028  hours   (2.637E+027 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  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       9.11e-014       0.958        1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.197           3.24e+003    0          
     Persistence Time: 767 hr