CAS Number: 630-64-8
SMILES : CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C(=O)
         )O)O
CHEM   : 
MOL FOR: C29 H42 O9 
MOL WT : 534.65
------------------------------ 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) =  -0.79
    Log Kow (Exper. database match) =  0.30
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  690.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-021  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.43E-019  (Modified Grain method)
    Subcooled liquid VP: 6.83E-018 mm Hg (25 deg C, Mod-Grain method)
                       : 9.1E-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):  237.5
       log Kow used: 0.30 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.699e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aldehydes (Mono)
       Esters
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.87E-020  atm-m3/mole  (6.96E-015 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:  1.650E-023 atm-m3/mole  (1.672E-018 Pa-m3/mole)
      VP:   5.57E-021 mm Hg (source: MPBPVP)
      WS:   238 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (exp database)
  Log Kaw used:  -17.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.851
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1612
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6343  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1276  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7959
   Biowin6 (MITI Non-Linear Model):   0.0632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6926
 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):  9.11E-016 Pa (6.83E-018 mm Hg)
  Log Koa (Koawin est  ): 17.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E+009 
       Octanol/air (Koa) model:  1.74E+005 
   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 = 163.2172 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 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    :  481  L/kg (MCI method)
      Log Koc:  2.682       (MCI method)
      Koc    :  0.6196  L/kg (Kow method)
      Log Koc:  -0.208      (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.0818 days (HL = 0.008283 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.024 (BCF = 0.9453)
   Log BAF Arnot-Gobas method (upper trophic) = -0.024 (BAF = 0.9453)
       log Kow used: 0.30 (expkow database)
 
 Volatilization from Water:
    Henry LC:  6.87E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.971E+016  hours   (8.211E+014 days)
    Half-Life from Model Lake :  2.15E+017  hours   (8.957E+015 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       0.01            1.11         1000       
   Water     8.58            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  0.289           3.89e+004    0          
     Persistence Time: 4.22e+003 hr