CAS Number: 68421-12-5
SMILES : CC1=C2CCC3(c4c2c(c(c(c4C(=C(C3(=O))O)O)O)C(C)COC(=O)C)OC1(=O))C
CHEM   : 
MOL FOR: C22 H22 O8 
MOL WT : 414.42
------------------------------ 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) =  2.74
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  638.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-018  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.26E-016  (Modified Grain method)
    Subcooled liquid VP: 1.94E-015 mm Hg (25 deg C, Mod-Grain method)
                       : 2.59E-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):  43.32
       log Kow used: 2.74 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1598 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Methacrylates
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.83E-016  atm-m3/mole  (1.85E-011 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:  4.028E-020 atm-m3/mole  (4.081E-015 Pa-m3/mole)
      VP:   3.2E-018 mm Hg (source: MPBPVP)
      WS:   43.3 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -14.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.866
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2095
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6307  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7622  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8193
   Biowin6 (MITI Non-Linear Model):   0.6050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1862
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.59E-013 Pa (1.94E-015 mm Hg)
  Log Koa (Koawin est  ): 16.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+007 
       Octanol/air (Koa) model:  1.8E+004 
   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 = 229.1947 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    90.824997 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.169 Min
   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    :  27.76  L/kg (MCI method)
      Log Koc:  1.443       (MCI method)
      Koc    :  70.64  L/kg (Kow method)
      Log Koc:  1.849       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.782  days   
  Kb Half-Life at pH 7:       3.334  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.475 (BCF = 29.83 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.8036 days (HL = 0.0001572 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.608 (BCF = 4.059)
   Log BAF Arnot-Gobas method (upper trophic) = 0.608 (BAF = 4.059)
       log Kow used: 2.74 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.513E+012  hours   (2.714E+011 days)
    Half-Life from Model Lake : 7.105E+013  hours   (2.96E+012 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.0142          0.238        1000       
   Water     33.5            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 791 hr