3-Butyn-2-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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  82.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  84 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.747e+005
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7855e+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 :   1.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7220
   Biowin2 (Non-Linear Model)     :   0.8305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6278
   Biowin6 (MITI Non-Linear Model):   0.8043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3646
 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):  1.06E+004 Pa (79.6 mm Hg)
  Log Koa (Koawin est  ): 2.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-010 
       Octanol/air (Koa) model:  1.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-008 
       Mackay model           :  2.26E-008 
       Octanol/air (Koa) model:  1.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4020 E-12 cm3/molecule-sec
      Half-Life =     1.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.049 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008100 E-17 cm3/molecule-sec
      Half-Life =   141.481 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.64E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.827
      Log Koc:  0.583 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       36.1  hours   (1.504 days)
    Half-Life from Model Lake :        463  hours   (19.29 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.45            39.6         1000       
   Water     47.2            360          1000       
   Soil      48.3            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 326 hr