Methyl 5-methylhexanoate

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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  356.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-004  atm-m3/mole
   Group Method:   7.92E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -1.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0207  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7256
   Biowin6 (MITI Non-Linear Model):   0.8865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6813
 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):  351 Pa (2.63 mm Hg)
  Log Koa (Koawin est  ): 4.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-009 
       Octanol/air (Koa) model:  4.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.09E-007 
       Mackay model           :  6.84E-007 
       Octanol/air (Koa) model:  3.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1206 E-12 cm3/molecule-sec
      Half-Life =     1.748 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.3
      Log Koc:  1.794 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.421 (BCF = 26.39)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.000792 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.113  hours
    Half-Life from Model Lake :      123.8  hours   (5.156 days)

 Removal In Wastewater Treatment:
    Total removal:              27.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.37  percent
    Total to Air:               24.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.13            42           1000       
   Water     23.1            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.249           3.24e+003    0          
     Persistence Time: 309 hr