Pentachloronitrobenzene

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) =  5.03
    Log Kow (Exper. database match) =  4.64
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-005  (Modified Grain method)
    MP  (exp database):  144 deg C
    BP  (exp database):  328 deg C
    VP  (exp database):  5.00E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 0.000751 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5804
       log Kow used: 4.64 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.44 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70677 mg/L
    Wat Sol (Exper. database match) =  0.44
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-006  atm-m3/mole
   Group Method:   1.99E-005  atm-m3/mole
   Exper Database: 4.42E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.821E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (exp database)
  Log Kaw used:  -2.743  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6102
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3439  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4866  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3232
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3893
 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):  0.1 Pa (0.000751 mm Hg)
  Log Koa (Koawin est  ): 7.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  5.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  0.000474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0072 E-12 cm3/molecule-sec
      Half-Life =  1479.044 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2406
      Log Koc:  3.381 

 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 = 2.873 (BCF = 746.1)
       log Kow used: 4.64 (expkow database)

 Volatilization from Water:
    Henry LC:  4.42E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      24.52  hours   (1.022 days)
    Half-Life from Model Lake :      411.6  hours   (17.15 days)

 Removal In Wastewater Treatment:
    Total removal:              63.59  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.24  percent
    Total to Air:                0.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.8             3.55e+004    1000       
   Water     4.47            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  9.51            3.89e+004    0          
     Persistence Time: 4.9e+003 hr