6-Butyl-7-hydroxy-8,9-diisopropoxy-6H-[1,3]oxazolo[5,4,3-ij]quinolin-2-one

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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-012  (Modified Grain method)
    Subcooled liquid VP: 2.66E-010 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):  1.576
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.661E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -9.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2275
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7947  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8989  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1688
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6226
 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):  3.55E-008 Pa (2.66E-010 mm Hg)
  Log Koa (Koawin est  ): 13.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.6 
       Octanol/air (Koa) model:  3.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.5880 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.873 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.192497 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.313 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.66
      Log Koc:  1.472 

 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 = 2.478 (BCF = 300.8)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.6E+007  hours   (1.916E+006 days)
    Half-Life from Model Lake : 5.018E+008  hours   (2.091E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0267          0.276        1000       
   Water     23.3            360          1000       
   Soil      72.7            720          1000       
   Sediment  3.94            3.24e+003    0          
     Persistence Time: 484 hr