2,3,6-Trichlorophenol

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) =  3.45
    Log Kow (Exper. database match) =  3.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0028  (Modified Grain method)
    MP  (exp database):  58 deg C
    Subcooled liquid VP: 0.00566 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  103.4
       log Kow used: 3.77 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  450 mg/L (25 deg C)
        Exper. Ref:  SUNTIO,LR ET AL (1988A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  808.19 mg/L
    Wat Sol (Exper. database match) =  450.00
       Exper. Ref:  SUNTIO,LR ET AL (1988A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-007  atm-m3/mole
   Group Method:   4.06E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.035E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (exp database)
  Log Kaw used:  -5.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2221
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1994  (months      )
   Biowin4 (Primary Survey Model) :   3.1065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2239
   Biowin6 (MITI Non-Linear Model):   0.0430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4809
 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):  0.755 Pa (0.00566 mm Hg)
  Log Koa (Koawin est  ): 8.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-006 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000144 
       Mackay model           :  0.000318 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1386 E-12 cm3/molecule-sec
      Half-Life =     5.001 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1211
      Log Koc:  3.083 

 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 = 1.803 (BCF = 63.52)
       log Kow used: 3.77 (expkow database)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2028  hours   (84.49 days)
    Half-Life from Model Lake : 2.224E+004  hours   (926.6 days)

 Removal In Wastewater Treatment:
    Total removal:              20.78  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.735           120          1000       
   Water     11.9            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2e+003 hr