2,3,6-Trimethylphenol

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) =  3.15
    Log Kow (Exper. database match) =  2.67
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0207  (Modified Grain method)
    MP  (exp database):  58 deg C
    BP  (exp database):  226 deg C
    VP  (exp database):  3.47E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0736 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):  1732
       log Kow used: 2.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1580 mg/L (25 deg C)
        Exper. Ref:  WASIK,SP ET AL (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1761.3 mg/L
    Wat Sol (Exper. database match) =  1580.00
       Exper. Ref:  WASIK,SP ET AL (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-007  atm-m3/mole
   Group Method:   8.10E-007  atm-m3/mole
   Exper Database: 3.94E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.142E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (exp database)
  Log Kaw used:  -3.793  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9625
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5120
   Biowin6 (MITI Non-Linear Model):   0.5607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3894
 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):  9.81 Pa (0.0736 mm Hg)
  Log Koa (Koawin est  ): 6.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-007 
       Octanol/air (Koa) model:  7.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-005 
       Mackay model           :  2.45E-005 
       Octanol/air (Koa) model:  5.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2914 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.77E-005 (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 = 1.356 (BCF = 22.69)
       log Kow used: 2.67 (expkow database)

 Volatilization from Water:
    Henry LC:  3.94E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      174.6  hours   (7.276 days)
    Half-Life from Model Lake :       2003  hours   (83.45 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.57  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           1.96         1000       
   Water     21.6            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.244           8.1e+003     0          
     Persistence Time: 952 hr