CAS Num: 090411-73-7
SMILES : CC12C(CC(=O))C(CC)(O)CCC1C(C)(C)CCC2
CHEM   : 2-Hexene-1,4-diol, 4-ethyl-6-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, cy
         clized
MOL FOR: C17 H30 O2 
MOL WT : 266.43
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  342.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00015  (Modified Grain method)
    Subcooled liquid VP: 8.29E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0011 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.02
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.012 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.38E-008  atm-m3/mole  (3.43E-003 Pa-m3/mole)
   Group Method:   3.62E-009  atm-m3/mole  (3.67E-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:  3.296E-008 atm-m3/mole  (3.339E-003 Pa-m3/mole)
      VP:   1.13E-006 mm Hg (source: MPBPVP)
      WS:   12 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -5.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3535
   Biowin2 (Non-Linear Model)     :   0.7749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9964  (months      )
   Biowin4 (Primary Survey Model) :   3.1997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7578
   Biowin6 (MITI Non-Linear Model):   0.6537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8315
 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):  0.00111 Pa (8.29E-006 mm Hg)
  Log Koa (Koawin est  ): 10.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.00398 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0893 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9712 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.134 (Junge-Pankow, Mackay avg)
      0.242 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  183.8  L/kg (MCI method)
      Log Koc:  2.264       (MCI method)
      Koc    :  490.3  L/kg (Kow method)
      Log Koc:  2.690       (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 = 2.535 (BCF = 342.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6497 days (HL = 4.464 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.008 (BCF = 1019)
   Log BAF Arnot-Gobas method (upper trophic) = 3.017 (BAF = 1040)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.64E+005  hours   (1.1E+004 days)
    Half-Life from Model Lake :  2.88E+006  hours   (1.2E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0183          3.42         1000       
   Water     14              1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.21e+003 hr