(³H₅)Propanenitrile

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) =  0.35
    Log Kow (Exper. database match) =  0.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  96.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  42.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -92.8 deg C
    BP  (exp database):  97.1 deg C
    VP  (exp database):  4.74E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.425e+004
       log Kow used: 0.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.03e+005 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86751 mg/L
    Wat Sol (Exper. database match) =  103000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-005  atm-m3/mole
   Group Method:   3.79E-005  atm-m3/mole
   Exper Database: 3.70E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.664E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (exp database)
  Log Kaw used:  -2.820  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.980
      Log Koa (experimental database):  2.690

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0283
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9951  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6698
   Biowin6 (MITI Non-Linear Model):   0.8346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  6.32E+003 Pa (47.4 mm Hg)
  Log Koa (Exp database): 2.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E-010 
       Octanol/air (Koa) model:  1.2E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-008 
       Mackay model           :  3.8E-008 
       Octanol/air (Koa) model:  9.62E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1938 E-12 cm3/molecule-sec
      Half-Life =    55.197 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.76E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.3
      Log Koc:  0.919 

 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: 0.16 (expkow database)

 Volatilization from Water:
    Henry LC:  3.7E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       12.5  hours
    Half-Life from Model Lake :      198.6  hours   (8.275 days)

 Removal In Wastewater Treatment:
    Total removal:               3.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                1.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.8            893          1000       
   Water     43.8            360          1000       
   Soil      43.3            720          1000       
   Sediment  0.0813          3.24e+003    0          
     Persistence Time: 325 hr