(3S,4aS,5S,6S,7R,7aS)-7a-Methylhexahydrocyclopenta[b]pyran-2,3,4a,5,6,7(2H)-hexol

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) =  -3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-011  (Modified Grain method)
    Subcooled liquid VP: 3.05E-009 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):  1e+006
       log Kow used: -3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-016  atm-m3/mole
   Group Method:   6.89E-032  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.56  (KowWin est)
  Log Kaw used:  -13.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7135
   Biowin2 (Non-Linear Model)     :   0.1635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0441  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0341
   Biowin6 (MITI Non-Linear Model):   0.7362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5719
 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):  4.07E-007 Pa (3.05E-009 mm Hg)
  Log Koa (Koawin est  ): 10.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38 
       Octanol/air (Koa) model:  0.00451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.4931 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (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: -3.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.452E+012  hours   (1.022E+011 days)
    Half-Life from Model Lake : 2.675E+013  hours   (1.115E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.09e-006       2.28         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr