Benzonitrile

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) =  1.54
    Log Kow (Exper. database match) =  1.56
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.561  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -12.7 deg C
    BP  (exp database):  191.1 deg C
    VP  (exp database):  7.68E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2893
       log Kow used: 1.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  522.21 mg/L
    Wat Sol (Exper. database match) =  2000.00
       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 :   5.21E-005  atm-m3/mole
   Group Method:   4.45E-005  atm-m3/mole
   Exper Database: 5.21E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.631E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (exp database)
  Log Kaw used:  -2.672  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.232
      Log Koa (experimental database):  4.460

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1335
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9109  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5181
   Biowin6 (MITI Non-Linear Model):   0.5947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  102 Pa (0.768 mm Hg)
  Log Koa (Exp database): 4.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-008 
       Octanol/air (Koa) model:  7.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-006 
       Mackay model           :  2.34E-006 
       Octanol/air (Koa) model:  5.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3443 E-12 cm3/molecule-sec
      Half-Life =    31.067 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.14
      Log Koc:  1.992 

 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 = 0.501 (BCF = 3.171)
       log Kow used: 1.56 (expkow database)

 Volatilization from Water:
    Henry LC:  5.21E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      12.45  hours
    Half-Life from Model Lake :      220.9  hours   (9.206 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                2.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.4            778          1000       
   Water     35              360          1000       
   Soil      53.6            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 360 hr