CAS Number: 35049-27-5
SMILES : CC(C)C1CCC(C2C1C(CC2)C(=O)C)(C)O
CHEM   : 1-[(1R,3aS,4R,7R,7aR)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7
         ,7a-octahydroinden-1-yl]ethanone
MOL FOR: C15 H26 O2 
MOL WT : 238.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.81
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  314.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00182  (Modified Grain method)
    Subcooled liquid VP: 5.25E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  356.2
       log Kow used: 2.81 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.76 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.06E-008  atm-m3/mole  (1.07E-003 Pa-m3/mole)
   Group Method:   1.31E-009  atm-m3/mole  (1.33E-004 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:  1.198E-008 atm-m3/mole  (1.213E-003 Pa-m3/mole)
      VP:   1.36E-005 mm Hg (source: MPBPVP)
      WS:   356 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.173
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4570
   Biowin2 (Non-Linear Model)     :   0.0723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2680
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6964
 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):  0.007 Pa (5.25E-005 mm Hg)
  Log Koa (Koawin est  ): 9.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  0.000366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.0284 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5126 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0242 (Junge-Pankow, Mackay avg)
      0.0284 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  174.4  L/kg (MCI method)
      Log Koc:  2.241       (MCI method)
      Koc    :  183.5  L/kg (Kow method)
      Log Koc:  2.264       (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 v3.00):
   Log BCF from regression-based method = 1.518 (BCF = 32.98 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1078 days (HL = 1.282 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.782 (BCF = 60.55)
   Log BAF Arnot-Gobas method (upper trophic) = 1.782 (BAF = 60.56)
       log Kow used: 2.81 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   6.9E+005  hours   (2.875E+004 days)
    Half-Life from Model Lake : 7.528E+006  hours   (3.137E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.0104          7.9          1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.66e+003 hr