3-(4-Chlorobenzyl)-2-methyl-4H-pyran-4-one

Data supplied by datasources and users.

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000189 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.65
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.81 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.232E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -4.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1675
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1293
   Biowin6 (MITI Non-Linear Model):   0.0352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9455
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0252 Pa (0.000189 mm Hg)
  Log Koa (Koawin est  ): 8.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  4.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00428 
       Mackay model           :  0.00943 
       Octanol/air (Koa) model:  0.00375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5211 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.444 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.8
      Log Koc:  2.187 

 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 = 2.065 (BCF = 116)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1810  hours   (75.41 days)
    Half-Life from Model Lake : 1.987E+004  hours   (828 days)

 Removal In Wastewater Treatment:
    Total removal:              15.27  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.09            2.08         1000       
   Water     17.8            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.6             8.1e+003     0          
     Persistence Time: 1.07e+003 hr