1-Chloro-4-hexyne

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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  398.1
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-003  atm-m3/mole
   Group Method:   3.01E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -0.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5806
   Biowin2 (Non-Linear Model)     :   0.3776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5150
   Biowin6 (MITI Non-Linear Model):   0.4572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8198
 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):  453 Pa (3.4 mm Hg)
  Log Koa (Koawin est  ): 3.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E-009 
       Octanol/air (Koa) model:  6.08E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.39E-007 
       Mackay model           :  5.29E-007 
       Octanol/air (Koa) model:  4.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1349 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.405 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.84E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.476 (BCF = 29.96)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.000301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.202  hours
    Half-Life from Model Lake :      125.5  hours   (5.228 days)

 Removal In Wastewater Treatment:
    Total removal:              16.05  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.04  percent
    Total to Air:               11.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            8.8          1000       
   Water     21.7            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.266           3.24e+003    0          
     Persistence Time: 369 hr