Oxomalononitrile

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) =  -3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.104  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.17  (KowWin est)
  Log Kaw used:  -3.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7094
   Biowin2 (Non-Linear Model)     :   0.8667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0223  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4740
   Biowin6 (MITI Non-Linear Model):   0.5535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  13 Pa (0.0973 mm Hg)
  Log Koa (Koawin est  ): 0.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-007 
       Octanol/air (Koa) model:  1.66E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.35E-006 
       Mackay model           :  1.85E-005 
       Octanol/air (Koa) model:  1.32E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.564
      Log Koc:  0.194 

 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: -3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      214.7  hours   (8.947 days)
    Half-Life from Model Lake :       2417  hours   (100.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.31            1e+005       1000       
   Water     44.2            360          1000       
   Soil      47.4            720          1000       
   Sediment  0.0809          3.24e+003    0          
     Persistence Time: 387 hr