CAS Number: 156162-09-3
SMILES : CC(C)C1=C(C2=C(C(=O)C1(=O))C34CCCC(C3CC2OC4(=O))(C)C)O
CHEM   : 
MOL FOR: C20 H24 O5 
MOL WT : 344.41
------------------------------ EPI SUMMARY (v4.11) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  2.17
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  512.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.71E-011  (Modified Grain method)
    Subcooled liquid VP: 7.61E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 1.01E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  93.09
       log Kow used: 2.17 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35887 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.01E-014  atm-m3/mole  (8.12E-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:  3.179E-015 atm-m3/mole  (3.221E-010 Pa-m3/mole)
      VP:   6.53E-013 mm Hg (source: MPBPVP)
      WS:   93.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.655
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5486
   Biowin2 (Non-Linear Model)     :   0.4673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3824
   Biowin6 (MITI Non-Linear Model):   0.0756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4131
 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):  1.01E-008 Pa (7.61E-011 mm Hg)
  Log Koa (Koawin est  ): 13.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  296 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7043 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.186 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.999 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  15.48  L/kg (Kow method)
      Log Koc:  1.190       (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 = 1.102 (BCF = 12.64 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1087 days (HL = 0.07785 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.765)
   Log BAF Arnot-Gobas method (upper trophic) = 0.990 (BAF = 9.765)
       log Kow used: 2.17 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+010  hours   (5.652E+008 days)
    Half-Life from Model Lake :  1.48E+011  hours   (6.166E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.0118          0.679        1000       
   Water     36.9            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 984 hr