Methyl 2,4,6-trimethylbenzoate

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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0174  (Modified Grain method)
    Subcooled liquid VP: 0.0238 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):  61.09
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-005  atm-m3/mole
   Group Method:   2.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.680E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -2.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0009
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6669
   Biowin6 (MITI Non-Linear Model):   0.7326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3778
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 6.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  3.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  3.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7711 E-12 cm3/molecule-sec
      Half-Life =     0.909 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  343.2
      Log Koc:  2.536 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.031E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.081  years  
  Kb Half-Life at pH 7:      10.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.972 (BCF = 93.75)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      36.41  hours   (1.517 days)
    Half-Life from Model Lake :      509.2  hours   (21.22 days)

 Removal In Wastewater Treatment:
    Total removal:              13.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.12  percent
    Total to Air:                1.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.853           21.8         1000       
   Water     16.8            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.03e+003 hr