Isopropyl [(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
    Subcooled liquid VP: 3.65E-006 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):  1.306
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.907E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -7.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0386
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2204  (months      )
   Biowin4 (Primary Survey Model) :   3.4165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1440
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6510
 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):  0.000487 Pa (3.65E-006 mm Hg)
  Log Koa (Koawin est  ): 12.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00616 
       Octanol/air (Koa) model:  0.301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.182 
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3238 E-12 cm3/molecule-sec
      Half-Life =     0.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9136
      Log Koc:  3.961 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.725  days   
  Kb Half-Life at pH 7:      67.248  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.620 (BCF = 417.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.51E+006  hours   (1.046E+005 days)
    Half-Life from Model Lake : 2.738E+007  hours   (1.141E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00233         20.8         1000       
   Water     8.07            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.1             1.3e+004     0          
     Persistence Time: 3e+003 hr