Hex-1-yne

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) =  2.52
    Log Kow (Exper. database match) =  2.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  136  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -131.9 deg C
    BP  (exp database):  71.3 deg C
    VP  (exp database):  1.36E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  175.4
       log Kow used: 2.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  360 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  366 mg/L (25 deg C)
        Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  463.04 mg/L
    Wat Sol (Exper. database match) =  360.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  366.00
       Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-002  atm-m3/mole
   Group Method:   4.35E-002  atm-m3/mole
   Exper Database: 3.99E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.381E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (exp database)
  Log Kaw used:  0.216  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3160  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6164
   Biowin6 (MITI Non-Linear Model):   0.8119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5921
     BioHC Half-Life (days)     :   3.9091

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.81E+004 Pa (136 mm Hg)
  Log Koa (Koawin est  ): 2.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-010 
       Octanol/air (Koa) model:  8.02E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-009 
       Mackay model           :  1.32E-008 
       Octanol/air (Koa) model:  6.41E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8780 E-12 cm3/molecule-sec
      Half-Life =     0.983 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.799 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): 9.61E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.402 (BCF = 25.24)
       log Kow used: 2.73 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0399 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9382  hours   (56.29 min)
    Half-Life from Model Lake :      86.23  hours   (3.593 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:               92.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.9            19.7         1000       
   Water     62.9            208          1000       
   Soil      14.7            416          1000       
   Sediment  0.52            1.87e+003    0          
     Persistence Time: 77.8 hr