3-Phenyl-thioacrylic acid S-benzooxazol-2-yl ester

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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.53E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.328
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -8.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.6927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0385
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0483
 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):  0.000337 Pa (2.53E-006 mm Hg)
  Log Koa (Koawin est  ): 13.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00889 
       Octanol/air (Koa) model:  3.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.243 
       Mackay model           :  0.416 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2387 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  30.8987 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.154 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.359E+004
      Log Koc:  4.639 

 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 = 2.613 (BCF = 410.6)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.619E+007  hours   (1.091E+006 days)
    Half-Life from Model Lake : 2.857E+008  hours   (1.19E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000369        6.75         1000       
   Water     10.5            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.96            8.1e+003     0          
     Persistence Time: 1.94e+003 hr