2,6,6-Trimethyl-1-cyclohexene-1-carbonitrile

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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.031  (Modified Grain method)
    Subcooled liquid VP: 0.0417 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):  46.34
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  925.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -1.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7996
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4678
   Biowin6 (MITI Non-Linear Model):   0.4057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0969
 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):  5.56 Pa (0.0417 mm Hg)
  Log Koa (Koawin est  ): 4.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E-007 
       Octanol/air (Koa) model:  2.39E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.95E-005 
       Mackay model           :  4.32E-005 
       Octanol/air (Koa) model:  1.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0455 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.682500 E-17 cm3/molecule-sec
      Half-Life =     1.679 Days (at 7E11 mol/cm3)
      Half-Life =     40.299 Hrs
   Fraction sorbed to airborne particulates (phi): 3.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.6
      Log Koc:  2.294 

 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 = 1.962 (BCF = 91.63)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.000725 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.233  hours
    Half-Life from Model Lake :      126.8  hours   (5.283 days)

 Removal In Wastewater Treatment:
    Total removal:              31.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    10.67  percent
    Total to Air:               21.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.858           9.03         1000       
   Water     12              900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.794           8.1e+003     0          
     Persistence Time: 775 hr