CAS Number: 36151-01-6
SMILES : CC1=CC(=O)CC(C1(CCC(C)O)O)(C)C
CHEM   : 
MOL FOR: C13 H22 O3 
MOL WT : 226.32
------------------------------ 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) =  1.87
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  342.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.92E-005  (Modified Grain method)
    Subcooled liquid VP: 4.06E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000542 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  798.5
       log Kow used: 1.87 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6521.9 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.75E-010  atm-m3/mole  (2.79E-005 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:  1.936E-010 atm-m3/mole  (1.961E-005 Pa-m3/mole)
      VP:   5.19E-007 mm Hg (source: MPBPVP)
      WS:   799 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -7.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.819
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4375
   Biowin2 (Non-Linear Model)     :   0.0480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5287
   Biowin6 (MITI Non-Linear Model):   0.4328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7172
 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):  0.000541 Pa (4.06E-006 mm Hg)
  Log Koa (Koawin est  ): 9.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00554 
       Octanol/air (Koa) model:  0.00162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.115 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1197 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 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):
      0.237 (Junge-Pankow, Mackay avg)
      0.115 (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    :  21.49  L/kg (Kow method)
      Log Koc:  1.332       (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 = 0.904 (BCF = 8.013 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3471 days (HL = 0.04496 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.695 (BCF = 4.955)
   Log BAF Arnot-Gobas method (upper trophic) = 0.695 (BAF = 4.955)
       log Kow used: 1.87 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.203E+006  hours   (1.335E+005 days)
    Half-Life from Model Lake : 3.494E+007  hours   (1.456E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.00389         2.45         1000       
   Water     35.2            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.13e+003 hr