CAS Number: 111004-32-1
SMILES : CC1(C2C(C(=O)C3(C(C2(C(O1)CC(=O)OC)C)CCC4(C35C(O5)C(=O)OC4c6cocc6)C)C
         )O)C
CHEM   : 
MOL FOR: C27 H34 O9 
MOL WT : 502.57
------------------------------ 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) =  1.76
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  592.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-016  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 2.53E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 3.38E-011 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  70.52
       log Kow used: 1.76 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  395.8 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Epoxides, mono
       Esters
       Ketone alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.20E-016  atm-m3/mole  (1.22E-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:  7.211E-018 atm-m3/mole  (7.307E-013 Pa-m3/mole)
      VP:   7.69E-016 mm Hg (source: MPBPVP)
      WS:   70.5 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -14.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.069
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5922
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4285  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6928
   Biowin6 (MITI Non-Linear Model):   0.0774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0124
 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):  3.37E-011 Pa (2.53E-013 mm Hg)
  Log Koa (Koawin est  ): 16.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E+004 
       Octanol/air (Koa) model:  2.88E+003 
   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 = 152.7820 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  375.7  L/kg (MCI method)
      Log Koc:  2.575       (MCI method)
      Koc    :  23.46  L/kg (Kow method)
      Log Koc:  1.370       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  8.260E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.114  days   
  Kb Half-Life at pH 7:       2.659  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
  Total Ka (acid-catalyzed) at 25 deg C :  1.843E-006  L/mol-sec
  Ka Half-Life at pH 7: 1.191E+005  years  
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.826 (BCF = 6.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.3473 days (HL = 0.004495 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.258 (BCF = 1.81)
   Log BAF Arnot-Gobas method (upper trophic) = 0.258 (BAF = 1.81)
       log Kow used: 1.76 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+013  hours   (4.557E+011 days)
    Half-Life from Model Lake : 1.193E+014  hours   (4.972E+012 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00145         1.68         1000       
   Water     7.31            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.187           3.89e+004    0          
     Persistence Time: 6.05e+003 hr