2,3,5-Trimethylphenol

Data supplied by datasources and users.

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) =  3.15

 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):  0.00712  (Modified Grain method)
    MP  (exp database):  93.5 deg C
    BP  (exp database):  230.5 deg C
    VP  (exp database):  3.80E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0181 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):  667.6
       log Kow used: 3.15 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  762 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1761.3 mg/L
    Wat Sol (Exper. database match) =  762.00
       Exper. Ref:  SHIU,WY ET AL. (1994)

 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
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -4.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.662
      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):  2.41 Pa (0.0181 mm Hg)
  Log Koa (Koawin est  ): 7.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  1.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-005 
       Mackay model           :  9.94E-005 
       Octanol/air (Koa) model:  0.000901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5480 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 1.729 (BCF = 53.59)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      844.8  hours   (35.2 days)
    Half-Life from Model Lake :       9313  hours   (388.1 days)

 Removal In Wastewater Treatment:
    Total removal:               7.23  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0592          1.28         1000       
   Water     19              900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.608           8.1e+003     0          
     Persistence Time: 1.03e+003 hr