Caprinitrile

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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0395  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -17.9 deg C
    BP  (exp database):  243 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.43
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-004  atm-m3/mole
   Group Method:   4.25E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -1.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0900
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8305  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7236
   Biowin6 (MITI Non-Linear Model):   0.8570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6467
 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):  5.08 Pa (0.0381 mm Hg)
  Log Koa (Koawin est  ): 5.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-007 
       Octanol/air (Koa) model:  1.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-005 
       Mackay model           :  4.72E-005 
       Octanol/air (Koa) model:  9.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7375 E-12 cm3/molecule-sec
      Half-Life =     1.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  602.6
      Log Koc:  2.780 

 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 = 2.213 (BCF = 163.4)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.000425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.969  hours
    Half-Life from Model Lake :      136.2  hours   (5.675 days)

 Removal In Wastewater Treatment:
    Total removal:              32.49  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    19.49  percent
    Total to Air:               12.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.18            29.4         1000       
   Water     17.4            360          1000       
   Soil      78.1            720          1000       
   Sediment  1.38            3.24e+003    0          
     Persistence Time: 429 hr