CAS Number: 98683-75-1
SMILES : CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)
         O
CHEM   : 
MOL FOR: C30 H46 O6 
MOL WT : 502.70
------------------------------ 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) =  5.40
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  616.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-017  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.91E-015  (Modified Grain method)
    Subcooled liquid VP: 9.96E-015 mm Hg (25 deg C, Mod-Grain method)
                       : 1.33E-012 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.04163
       log Kow used: 5.40 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96185 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.35E-018  atm-m3/mole  (7.45E-013 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:  3.480E-016 atm-m3/mole  (3.526E-011 Pa-m3/mole)
      VP:   2.19E-017 mm Hg (source: MPBPVP)
      WS:   0.0416 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -15.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.922
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1763
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8794  (months      )
   Biowin4 (Primary Survey Model) :   3.1087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3945
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2313
 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):  1.33E-012 Pa (9.96E-015 mm Hg)
  Log Koa (Koawin est  ): 20.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+006 
       Octanol/air (Koa) model:  2.05E+008 
   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 = 147.5964 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 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    :  488.6  L/kg (MCI method)
      Log Koc:  2.689       (MCI method)
      Koc    :  514  L/kg (Kow method)
      Log Koc:  2.711       (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 = 1.000 (BCF = 10 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.4098 days (HL = 2.569 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.987 (BCF = 971.4)
   Log BAF Arnot-Gobas method (upper trophic) = 3.022 (BAF = 1052)
       log Kow used: 5.40 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+014  hours   (7.442E+012 days)
    Half-Life from Model Lake : 1.948E+015  hours   (8.118E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00538         1.62         1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.325           1.3e+004     0          
     Persistence Time: 2.5e+003 hr