CAS Number: 59938-97-5
SMILES : CCC(C)(C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1(=O))O)O
         )C)OC(=O)C
CHEM   : 
MOL FOR: C27 H36 O11 
MOL WT : 536.58
------------------------------ 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) =  -0.31
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  651.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.84E-017  (Modified Grain method)
    Subcooled liquid VP: 1.54E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 2.05E-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):  760.8
       log Kow used: -0.31 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.96 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Ketone alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.17E-017  atm-m3/mole  (1.19E-012 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:  1.977E-022 atm-m3/mole  (2.003E-017 Pa-m3/mole)
      VP:   2.13E-019 mm Hg (source: MPBPVP)
      WS:   761 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -15.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.010
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4146
   Biowin2 (Non-Linear Model)     :   0.5513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0343  (months      )
   Biowin4 (Primary Survey Model) :   3.5031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2172
   Biowin6 (MITI Non-Linear Model):   0.4306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6855
 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):  2.05E-014 Pa (1.54E-016 mm Hg)
  Log Koa (Koawin est  ): 15.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+008 
       Octanol/air (Koa) model:  251 
   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 = 151.5993 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  345.9  L/kg (MCI method)
      Log Koc:  2.539       (MCI method)
      Koc    :  0.8027  L/kg (Kow method)
      Log Koc:  -0.095      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.624E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.503  days   
  Kb Half-Life at pH 7:       4.750  years  
    (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) = -3.4731 days (HL = 0.0003364 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9025)
   Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9025)
       log Kow used: -0.31 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+014  hours   (4.83E+012 days)
    Half-Life from Model Lake : 1.265E+015  hours   (5.269E+013 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       0.0324          1.16         1000       
   Water     16              1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.338           1.3e+004     0          
     Persistence Time: 1.57e+003 hr