CAS Number: 130252-62-9
SMILES : CC(C)C1=CC2(CCC3C(C2CC1(=O))(CCCC3(C)C(=O)O)C)O
CHEM   : 
MOL FOR: C20 H30 O4 
MOL WT : 334.46
------------------------------ 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) =  3.28
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  451.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 5.32E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 7.09E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  97.1
       log Kow used: 3.28 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.336 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.95E-014  atm-m3/mole  (6.03E-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:  4.482E-013 atm-m3/mole  (4.542E-008 Pa-m3/mole)
      VP:   9.89E-011 mm Hg (source: MPBPVP)
      WS:   97.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -11.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.894
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1160
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1658  (months      )
   Biowin4 (Primary Survey Model) :   3.2682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3193
   Biowin6 (MITI Non-Linear Model):   0.0574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5706
 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):  7.09E-007 Pa (5.32E-009 mm Hg)
  Log Koa (Koawin est  ): 14.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23 
       Octanol/air (Koa) model:  192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3320 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 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):
      0.995 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  192.9  L/kg (MCI method)
      Log Koc:  2.285       (MCI method)
      Koc    :  56.77  L/kg (Kow method)
      Log Koc:  1.754       (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) = 0.0575 days (HL = 1.142 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.154 (BCF = 142.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.154 (BAF = 142.4)
       log Kow used: 3.28 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.8E+010  hours   (7.498E+008 days)
    Half-Life from Model Lake : 1.963E+011  hours   (8.18E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       6.9e-005        1.81         1000       
   Water     12.9            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.156           1.3e+004     0          
     Persistence Time: 2.5e+003 hr