Heptan-2-one

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) =  1.73
    Log Kow (Exper. database match) =  1.98
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35 deg C
    BP  (exp database):  151 deg C
    VP  (exp database):  3.86E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2145
       log Kow used: 1.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4300 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3740.2 mg/L
    Wat Sol (Exper. database match) =  4300.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-004  atm-m3/mole
   Group Method:   1.58E-004  atm-m3/mole
   Exper Database: 1.69E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.439E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (exp database)
  Log Kaw used:  -2.161  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.141
      Log Koa (experimental database):  4.150

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8084
   Biowin2 (Non-Linear Model)     :   0.9415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6887
   Biowin6 (MITI Non-Linear Model):   0.8605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0713
 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):  515 Pa (3.86 mm Hg)
  Log Koa (Exp database): 4.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-009 
       Octanol/air (Koa) model:  3.47E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-007 
       Mackay model           :  4.66E-007 
       Octanol/air (Koa) model:  2.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1732 E-12 cm3/molecule-sec
      Half-Life =     1.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.38E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.01
      Log Koc:  1.380 

 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 = 0.825 (BCF = 6.677)
       log Kow used: 1.98 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.792  hours
    Half-Life from Model Lake :      141.9  hours   (5.912 days)

 Removal In Wastewater Treatment:
    Total removal:               9.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                7.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.35            21.9         1000       
   Water     31.9            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 298 hr