CAS Number: 511-25-1
SMILES : CC(C)C(=O)C1=C(C(=C(C(C1(=O))(CC=C(C)C)O)O)CC=C(C)C)O
CHEM   : 
MOL FOR: C20 H28 O5 
MOL WT : 348.44
------------------------------ 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) =  4.08
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  520.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.4E-012  (Modified Grain method)
    Subcooled liquid VP: 4.22E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 5.63E-010 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  6.681
       log Kow used: 4.08 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19678 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols
       Ketone alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.64E-009  atm-m3/mole  (3.69E-004 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:  2.265E-015 atm-m3/mole  (2.295E-010 Pa-m3/mole)
      VP:   3.3E-014 mm Hg (source: MPBPVP)
      WS:   6.68 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -6.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.907
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7289
   Biowin2 (Non-Linear Model)     :   0.0884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3639
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7548
 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):  5.63E-010 Pa (4.22E-012 mm Hg)
  Log Koa (Koawin est  ): 10.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+003 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.613 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 465.3564 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.549 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    91.264999 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.082 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.613 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  46.12  L/kg (MCI method)
      Log Koc:  1.664       (MCI method)
      Koc    :  562.6  L/kg (Kow method)
      Log Koc:  2.750       (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 = 2.361 (BCF = 229.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4320 days (HL = 0.3698 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.146 (BCF = 139.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.146 (BAF = 140)
       log Kow used: 4.08 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.002E+005  hours   (1.251E+004 days)
    Half-Life from Model Lake : 3.276E+006  hours   (1.365E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.011           0.195        1000       
   Water     29.4            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 843 hr