CAS Number: 31187-54-9
SMILES : COc1cc(c(c(c1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)C=Cc3ccc(cc3)O)O
CHEM   : 
MOL FOR: C22 H24 O10 
MOL WT : 448.43
------------------------------ 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) =  1.07
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  675.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-020  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.9E-018  (Modified Grain method)
    Subcooled liquid VP: 2.19E-017 mm Hg (25 deg C, Mod-Grain method)
                       : 2.92E-015 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  713.9
       log Kow used: 1.07 (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:
       Vinyl/Allyl Ketones
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.99E-026  atm-m3/mole  (4.04E-021 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:  1.802E-023 atm-m3/mole  (1.826E-018 Pa-m3/mole)
      VP:   2.18E-020 mm Hg (source: MPBPVP)
      WS:   714 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -23.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.857
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3239
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8134  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9202  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8345
   Biowin6 (MITI Non-Linear Model):   0.1861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6595
 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):  2.92E-015 Pa (2.19E-017 mm Hg)
  Log Koa (Koawin est  ): 24.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+009 
       Octanol/air (Koa) model:  1.77E+012 
   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 = 282.8854 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 285.5454 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.223 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.970 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    :  228.3  L/kg (MCI method)
      Log Koc:  2.358       (MCI method)
      Koc    :  17.56  L/kg (Kow method)
      Log Koc:  1.245       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = -0.471 (BCF = 0.3381 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.6206 days (HL = 0.002395 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.057 (BCF = 1.14)
   Log BAF Arnot-Gobas method (upper trophic) = 0.057 (BAF = 1.14)
       log Kow used: 1.07 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.99E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.107E+022  hours   (1.295E+021 days)
    Half-Life from Model Lake :  3.39E+023  hours   (1.412E+022 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.32e-008       0.877        1000       
   Water     17.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.185           3.24e+003    0          
     Persistence Time: 766 hr