Propyl hexanoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.686  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -68.7 deg C
    BP  (exp database):  187 deg C
    VP  (exp database):  2.00E+00 mm Hg at 43 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  101.9
       log Kow used: 3.32 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (20 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.42 mg/L
    Wat Sol (Exper. database match) =  60.00
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-004  atm-m3/mole
   Group Method:   8.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -1.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2880  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1175  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8824
   Biowin6 (MITI Non-Linear Model):   0.9534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6870
 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):  83.2 Pa (0.624 mm Hg)
  Log Koa (Koawin est  ): 4.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-008 
       Octanol/air (Koa) model:  1.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  1.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6525 E-12 cm3/molecule-sec
      Half-Life =     1.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.1
      Log Koc:  2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.856 (BCF = 71.81)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.113  hours
    Half-Life from Model Lake :      128.5  hours   (5.355 days)

 Removal In Wastewater Treatment:
    Total removal:              33.28  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     8.15  percent
    Total to Air:               25.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.1             33.6         1000       
   Water     21.4            208          1000       
   Soil      72              416          1000       
   Sediment  0.465           1.87e+003    0          
     Persistence Time: 250 hr