2-Oxobutanol

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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.768  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  160 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.211e+005
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4517e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8712
   Biowin2 (Non-Linear Model)     :   0.9185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1420  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8281
   Biowin6 (MITI Non-Linear Model):   0.9369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5494
 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):  91.5 Pa (0.686 mm Hg)
  Log Koa (Koawin est  ): 3.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-008 
       Octanol/air (Koa) model:  2.99E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.62E-006 
       Octanol/air (Koa) model:  2.39E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8227 E-12 cm3/molecule-sec
      Half-Life =     2.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.31  hours   (2.263 days)
    Half-Life from Model Lake :      671.2  hours   (27.97 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.81            33.3         1000       
   Water     47.2            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.0867          3.24e+003    0          
     Persistence Time: 331 hr