MFCD00048696

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00721  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -29.2 deg C
    BP  (exp database):  274.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  41.65
       log Kow used: 3.35 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  230 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.731 mg/L
    Wat Sol (Exper. database match) =  230.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-006  atm-m3/mole
   Group Method:   4.66E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.246E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -3.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9863
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1106
   Biowin6 (MITI Non-Linear Model):   0.9859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2286
 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):  0.997 Pa (0.00748 mm Hg)
  Log Koa (Koawin est  ): 7.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E-006 
       Octanol/air (Koa) model:  4.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  0.000355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8468 E-12 cm3/molecule-sec
      Half-Life =     1.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.2
      Log Koc:  2.101 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.063E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.431  days   
  Kb Half-Life at pH 7:       2.065  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.881 (BCF = 75.96)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1908  hours   (79.51 days)
    Half-Life from Model Lake : 2.094E+004  hours   (872.7 days)

 Removal In Wastewater Treatment:
    Total removal:              10.07  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            26.1         1000       
   Water     23              360          1000       
   Soil      74.7            720          1000       
   Sediment  0.754           3.24e+003    0          
     Persistence Time: 512 hr