(1S,4S,5R)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000512  (Modified Grain method)
    Subcooled liquid VP: 0.00088 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):  1.077e+005
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-009  atm-m3/mole
   Group Method:   7.73E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.892E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -6.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8288
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9731  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8476  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8999
   Biowin6 (MITI Non-Linear Model):   0.8723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7657
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.117 Pa (0.00088 mm Hg)
  Log Koa (Koawin est  ): 7.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  4.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000923 
       Mackay model           :  0.00204 
       Octanol/air (Koa) model:  0.000358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0846 E-12 cm3/molecule-sec
      Half-Life =     1.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.031E+004  hours   (3763 days)
    Half-Life from Model Lake : 9.853E+005  hours   (4.105E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.17            28.2         1000       
   Water     38              360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 566 hr