2-Octanone

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) =  2.22
    Log Kow (Exper. database match) =  2.37
       Exper. Ref:  Tanii,H & Hashimoto,K (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -16 deg C
    BP  (exp database):  172.5 deg C
    VP  (exp database):  1.35E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  884.2
       log Kow used: 2.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  900 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1219.5 mg/L
    Wat Sol (Exper. database match) =  900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-004  atm-m3/mole
   Group Method:   2.23E-004  atm-m3/mole
   Exper Database: 1.88E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.568E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (exp database)
  Log Kaw used:  -2.114  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8018
   Biowin2 (Non-Linear Model)     :   0.9295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1917  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6963
   Biowin6 (MITI Non-Linear Model):   0.8634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0973
 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):  180 Pa (1.35 mm Hg)
  Log Koa (Koawin est  ): 4.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-008 
       Octanol/air (Koa) model:  7.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-007 
       Mackay model           :  1.33E-006 
       Octanol/air (Koa) model:  5.99E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5862 E-12 cm3/molecule-sec
      Half-Life =     1.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.29
      Log Koc:  1.646 

 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 = 1.125 (BCF = 13.33)
       log Kow used: 2.37 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000188 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.682  hours
    Half-Life from Model Lake :        146  hours   (6.084 days)

 Removal In Wastewater Treatment:
    Total removal:              10.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                8.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.66            23.3         1000       
   Water     25.9            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.148           3.24e+003    0          
     Persistence Time: 346 hr