tert-Butyl hexanoate

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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.568  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  41.55
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-003  atm-m3/mole
   Group Method:   1.34E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.099E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -1.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7642
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0449  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9438  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8103
   Biowin6 (MITI Non-Linear Model):   0.8996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1416
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  69.1 Pa (0.518 mm Hg)
  Log Koa (Koawin est  ): 4.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-008 
       Octanol/air (Koa) model:  2.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-006 
       Mackay model           :  3.47E-006 
       Octanol/air (Koa) model:  1.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0002 E-12 cm3/molecule-sec
      Half-Life =     2.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164
      Log Koc:  2.215 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.391E-002  L/mol-sec
  Kb Half-Life at pH 8:     335.569  days   
  Kb Half-Life at pH 7:       9.187  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.149 (BCF = 140.9)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.00134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.913  hours
    Half-Life from Model Lake :      130.9  hours   (5.455 days)

 Removal In Wastewater Treatment:
    Total removal:              45.32  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    15.48  percent
    Total to Air:               29.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.36            51.3         1000       
   Water     16.6            360          1000       
   Soil      76.9            720          1000       
   Sediment  1.11            3.24e+003    0          
     Persistence Time: 402 hr