CAS Number: 98665-22-6
SMILES : CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C
         )O)O)C)C
CHEM   : 
MOL FOR: C30 H44 O8 
MOL WT : 532.68
------------------------------ 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) =  2.73
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  685.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-021  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.11E-018  (Modified Grain method)
    Subcooled liquid VP: 9.63E-018 mm Hg (25 deg C, Mod-Grain method)
                       : 1.28E-015 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5.089
       log Kow used: 2.73 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.943 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid
       Ketone alcohols-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.38E-019  atm-m3/mole  (4.44E-014 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:  1.149E-021 atm-m3/mole  (1.164E-016 Pa-m3/mole)
      VP:   8.34E-021 mm Hg (source: MPBPVP)
      WS:   5.09 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -16.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.477
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3276
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9506  (months      )
   Biowin4 (Primary Survey Model) :   3.1727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5572
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2110
 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):  1.28E-015 Pa (9.63E-018 mm Hg)
  Log Koa (Koawin est  ): 19.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+009 
       Octanol/air (Koa) model:  7.36E+006 
   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 = 158.7925 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1353  L/kg (MCI method)
      Log Koc:  3.131       (MCI method)
      Koc    :  17.14  L/kg (Kow method)
      Log Koc:  1.234       (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) = -0.9092 days (HL = 0.1232 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.415 (BCF = 25.99)
   Log BAF Arnot-Gobas method (upper trophic) = 1.415 (BAF = 25.99)
       log Kow used: 2.73 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.085E+015  hours   (1.285E+014 days)
    Half-Life from Model Lake : 3.366E+016  hours   (1.402E+015 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.0368          1.52         1000       
   Water     13.5            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  1.22            1.3e+004     0          
     Persistence Time: 1.73e+003 hr