Hexachlorobenzene

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) =  5.86
    Log Kow (Exper. database match) =  5.73
       Exper. Ref:  DeBruijn,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-006  (Modified Grain method)
    MP  (exp database):  231.8 deg C
    BP  (exp database):  325 deg C
    VP  (exp database):  1.80E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.002 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1922
       log Kow used: 5.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0062 mg/L (25 deg C)
        Exper. Ref:  FARMER,WJ ET AL. (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34449 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  FARMER,WJ ET AL. (1976)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-004  atm-m3/mole
   Group Method:   2.03E-003  atm-m3/mole
   Exper Database: 1.70E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.946E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (exp database)
  Log Kaw used:  -1.158  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.888
      Log Koa (experimental database):  7.380

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4826
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3302  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4448  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0981
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5775
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Exp database): 7.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  5.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.000471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0169 E-12 cm3/molecule-sec
      Half-Life =   633.112 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 3.712 (BCF = 5153)
       log Kow used: 5.73 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0017 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.303  hours
    Half-Life from Model Lake :      166.6  hours   (6.943 days)

 Removal In Wastewater Treatment:
    Total removal:              91.09  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    88.03  percent
    Total to Air:                2.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.524           951          1000       
   Water     1.34            4.32e+003    1000       
   Soil      70              8.64e+003    1000       
   Sediment  28.1            3.89e+004    0          
     Persistence Time: 7.21e+003 hr