CAS Number: 108766-16-1
SMILES : CC1CCC(C(C1)OC(=O)CC(C)O)C(C)C
CHEM   : (5-methyl-2-propan-2-ylcyclohexyl) 3-hydroxybutanoate
MOL FOR: C14 H26 O3 
MOL WT : 242.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  3.83
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  312.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00413  (Modified Grain method)
    Subcooled liquid VP: 6.2E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00827 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.17
       log Kow used: 3.83 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.66 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.38E-008  atm-m3/mole  (6.46E-003 Pa-m3/mole)
   Group Method:   3.15E-008  atm-m3/mole  (3.19E-003 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.189E-007 atm-m3/mole  (2.218E-002 Pa-m3/mole)
      VP:   3.1E-005 mm Hg (source: MPBPVP)
      WS:   45.2 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.414
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9651
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9638  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.4033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2750
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00827 Pa (6.2E-005 mm Hg)
  Log Koa (Koawin est  ): 9.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000363 
       Octanol/air (Koa) model:  0.000637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0129 
       Mackay model           :  0.0282 
       Octanol/air (Koa) model:  0.0485 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3835 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0206 (Junge-Pankow, Mackay avg)
      0.0485 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  126.3  L/kg (MCI method)
      Log Koc:  2.102       (MCI method)
      Koc    :  368.6  L/kg (Kow method)
      Log Koc:  2.567       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.544E-002  L/mol-sec
  Kb Half-Life at pH 8:     315.342  days   
  Kb Half-Life at pH 7:       8.634  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.194 (BCF = 156.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8547 days (HL = 0.1397 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.742 (BCF = 55.23)
   Log BAF Arnot-Gobas method (upper trophic) = 1.742 (BAF = 55.23)
       log Kow used: 3.83 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.894E+004  hours   (1206 days)
    Half-Life from Model Lake : 3.158E+005  hours   (1.316E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.344           9.37         1000       
   Water     22.1            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.151           3.24e+003    0          
     Persistence Time: 595 hr