(2E)-2-Octenenitrile

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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.198  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  328.2
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  886.39 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 :   6.70E-004  atm-m3/mole
   Group Method:   6.43E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.780E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -1.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1043
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1429  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8739  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6277
   Biowin6 (MITI Non-Linear Model):   0.7306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3957
 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):  24.3 Pa (0.182 mm Hg)
  Log Koa (Koawin est  ): 4.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  3.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-006 
       Mackay model           :  9.89E-006 
       Octanol/air (Koa) model:  2.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3150 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  15.5310 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    8.966 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    8.264 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028437 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    40.299 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.149 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.1
      Log Koc:  2.248 

 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 = 1.291 (BCF = 19.56)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.000643 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.143  hours
    Half-Life from Model Lake :      116.5  hours   (4.852 days)

 Removal In Wastewater Treatment:
    Total removal:              24.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:               21.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.21            17.6         1000       
   Water     25.6            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.207           3.24e+003    0          
     Persistence Time: 286 hr