(2S,6R)-6-Fluorobicyclo[2.2.1]hept-2-yl 4-methylbenzenesulfonate

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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-006  (Modified Grain method)
    Subcooled liquid VP: 3.73E-005 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):  15.75
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.768E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -4.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6668
   Biowin2 (Non-Linear Model)     :   0.3889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0669
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1196
 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):  0.00497 Pa (3.73E-005 mm Hg)
  Log Koa (Koawin est  ): 7.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000603 
       Octanol/air (Koa) model:  9.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  0.000788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0844 E-12 cm3/molecule-sec
      Half-Life =     1.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.052E+004
      Log Koc:  4.485 

 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 = 1.989 (BCF = 97.53)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      526.9  hours   (21.95 days)
    Half-Life from Model Lake :       5889  hours   (245.4 days)

 Removal In Wastewater Treatment:
    Total removal:              12.89  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            42.2         1000       
   Water     17.3            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.12e+003 hr