CAS Number: 141913-95-3
SMILES : COc1cc(cc(c1O)OC2C(C(C(C(O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)O)CC=C
CHEM   : 
MOL FOR: C23 H26 O12 
MOL WT : 494.46
------------------------------ 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) =  1.21
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  712.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-022  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.12E-020  (Modified Grain method)
    Subcooled liquid VP: 1.14E-018 mm Hg (25 deg C, Mod-Grain method)
                       : 1.52E-016 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  272.8
       log Kow used: 1.21 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1084.1 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 :   1.49E-034  atm-m3/mole  (1.51E-029 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:  1.631E-024 atm-m3/mole  (1.653E-019 Pa-m3/mole)
      VP:   6.84E-022 mm Hg (source: MPBPVP)
      WS:   273 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -32.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  33.425
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5969
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7524  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9864  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8249
   Biowin6 (MITI Non-Linear Model):   0.1744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2475
 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):  1.52E-016 Pa (1.14E-018 mm Hg)
  Log Koa (Koawin est  ): 33.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+010 
       Octanol/air (Koa) model:  6.53E+020 
   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 = 288.3366 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.709 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  485.4  L/kg (MCI method)
      Log Koc:  2.686       (MCI method)
      Koc    :  24.8  L/kg (Kow method)
      Log Koc:  1.395       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.604E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.254  days   
  Kb Half-Life at pH 7:       4.771  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.466 (BCF = 2.926 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -4.7504 days (HL = 1.777e-005 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.089 (BCF = 1.228)
   Log BAF Arnot-Gobas method (upper trophic) = 0.089 (BAF = 1.228)
       log Kow used: 1.21 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.49E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.738E+030  hours   (3.641E+029 days)
    Half-Life from Model Lake : 9.532E+031  hours   (3.972E+030 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       5.01e-015       0.857        1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.321           3.24e+003    0          
     Persistence Time: 776 hr