2,6-OCTADIENE

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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -76 deg C
    BP  (exp database):  124.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.57
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-001  atm-m3/mole
   Group Method:   1.62E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  1.229  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9119
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5523  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2269  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5087
   Biowin6 (MITI Non-Linear Model):   0.5881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2006
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4023
     BioHC Half-Life (days)     :   2.5249

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.93E+003 Pa (14.5 mm Hg)
  Log Koa (Koawin est  ): 2.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-009 
       Octanol/air (Koa) model:  1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-008 
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  8.02E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3696 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 130.5696 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.113 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.983 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 2.257 (BCF = 180.7)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.075  hours
    Half-Life from Model Lake :      99.75  hours   (4.156 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.58  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    13.24  percent
    Total to Air:               85.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.918           0.717        1000       
   Water     59.3            208          1000       
   Soil      36.3            416          1000       
   Sediment  3.48            1.87e+003    0          
     Persistence Time: 82.3 hr