CAS Number: 59014-02-7
SMILES : CC(C)C(=O)C12C(=O)C3(C(=O)C(C1(O3)O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(
         C)C)CC=C(C)C
CHEM   : 
MOL FOR: C35 H52 O5 
MOL WT : 552.80
------------------------------ 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) =  11.76
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  606.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-016  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.07E-014  (Modified Grain method)
    Subcooled liquid VP: 9.13E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 1.22E-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):  9.554e-008
       log Kow used: 11.76 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014217 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Ketone alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.42E-014  atm-m3/mole  (1.44E-009 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:  1.751E-009 atm-m3/mole  (1.774E-004 Pa-m3/mole)
      VP:   2.3E-016 mm Hg (source: MPBPVP)
      WS:   9.55E-008 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.76  (KowWin est)
  Log Kaw used:  -12.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.996
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7621
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8408  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2066  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0182
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5538
 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):  1.22E-011 Pa (9.13E-014 mm Hg)
  Log Koa (Koawin est  ): 23.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+005 
       Octanol/air (Koa) model:  2.43E+011 
   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 = 370.5974 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.780 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 Min
   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    :  5.494E+005  L/kg (MCI method)
      Log Koc:  5.740       (MCI method)
      Koc    :  2.085E+007  L/kg (Kow method)
      Log Koc:  7.319       (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 = 1.791 (BCF = 61.81 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 2.3822 days (HL = 241.1 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.154 (BCF = 1.425)
   Log BAF Arnot-Gobas method (upper trophic) = 3.275 (BAF = 1886)
       log Kow used: 11.76 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.694E+010  hours   (4.039E+009 days)
    Half-Life from Model Lake : 1.058E+012  hours   (4.406E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00139         0.13         1000       
   Water     6.45            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.0159          3.89e+004    0          
     Persistence Time: 4.47e+003 hr