2-Oxepanethione

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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0267  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4070
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5124.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -2.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.7613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9114  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4234
   Biowin6 (MITI Non-Linear Model):   0.4874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2360
 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):  3.48 Pa (0.0261 mm Hg)
  Log Koa (Koawin est  ): 3.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-007 
       Octanol/air (Koa) model:  2.4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-005 
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  1.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8756 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.135
      Log Koc:  0.329 

 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 = 0.520 (BCF = 3.312)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.182  hours
    Half-Life from Model Lake :      184.9  hours   (7.706 days)

 Removal In Wastewater Treatment:
    Total removal:               6.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                4.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.08            14.4         1000       
   Water     38.3            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0951          3.24e+003    0          
     Persistence Time: 288 hr