CAS Number: 58253-27-3
SMILES : CCCCCC(CC(=O)CCC1CCC(C(C1)OC)O)O
CHEM   : 5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)decan-3-one
MOL FOR: C17 H32 O4 
MOL WT : 300.44
------------------------------ 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) =  2.45
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  405.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.52E-007  (Modified Grain method)
    Subcooled liquid VP: 5.42E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 7.23E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  97.87
       log Kow used: 2.45 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5655.3 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       a-,b-Ketone alcohol
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.36E-011  atm-m3/mole  (1.38E-006 Pa-m3/mole)
   Group Method:   4.66E-016  atm-m3/mole  (4.72E-011 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:  1.369E-011 atm-m3/mole  (1.387E-006 Pa-m3/mole)
      VP:   3.39E-009 mm Hg (source: MPBPVP)
      WS:   97.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.705
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6899
   Biowin2 (Non-Linear Model)     :   0.2572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1224  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9103  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6524
   Biowin6 (MITI Non-Linear Model):   0.4635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2500
 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):  7.23E-006 Pa (5.42E-008 mm Hg)
  Log Koa (Koawin est  ): 11.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.909 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4656 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.954 (Junge-Pankow, Mackay avg)
      0.909 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  16.17  L/kg (MCI method)
      Log Koc:  1.209       (MCI method)
      Koc    :  36.51  L/kg (Kow method)
      Log Koc:  1.562       (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 = 1.286 (BCF = 19.33 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0507 days (HL = 0.08899 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.191 (BCF = 15.52)
   Log BAF Arnot-Gobas method (upper trophic) = 1.191 (BAF = 15.52)
       log Kow used: 2.45 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.462E+007  hours   (3.109E+006 days)
    Half-Life from Model Lake :  8.14E+008  hours   (3.392E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.00515         3.15         1000       
   Water     28              360          1000       
   Soil      71.9            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 657 hr