(2R)-2-[(1R)-1-Hydroxyethyl]cyclohexanone

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00407  (Modified Grain method)
    Subcooled liquid VP: 0.00439 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.996e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2823e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-009  atm-m3/mole
   Group Method:   7.56E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.618E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -6.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8454
   Biowin2 (Non-Linear Model)     :   0.8395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0224  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6091
   Biowin6 (MITI Non-Linear Model):   0.7300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1091
 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):  0.585 Pa (0.00439 mm Hg)
  Log Koa (Koawin est  ): 7.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-006 
       Octanol/air (Koa) model:  5.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000185 
       Mackay model           :  0.00041 
       Octanol/air (Koa) model:  0.000461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2250 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.235E+005  hours   (3.848E+004 days)
    Half-Life from Model Lake : 1.007E+007  hours   (4.198E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0171          6.38         1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 582 hr