Water

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.38
    Log Kow (Exper. database match) =  -1.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  3.81 deg C
    BP  (exp database):  101.42 deg C
    VP  (exp database):  2.06E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.38 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.82e+005 mg/L (24 deg C)
        Exper. Ref:  DEAN,JA (1985)
     Water Sol (Exper. database match) =  3740 mg/L (21 deg C)
        Exper. Ref:  VANABLE,CS & FUWA,T (1922)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31979 mg/L
    Wat Sol (Exper. database match) =  482000.00
       Exper. Ref:  DEAN,JA (1985)
    Wat Sol (Exper. database match) =  3740.00
       Exper. Ref:  VANABLE,CS & FUWA,T (1922)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.650E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.38  (exp database)
  Log Kaw used:  -6.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7390
   Biowin2 (Non-Linear Model)     :   0.9401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1594  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8217  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6585
   Biowin6 (MITI Non-Linear Model):   0.8814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  2.75E+003 Pa (20.6 mm Hg)
  Log Koa (Koawin est  ): 5.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-009 
       Octanol/air (Koa) model:  2.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-008 
       Mackay model           :  8.74E-008 
       Octanol/air (Koa) model:  2.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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: -1.38 (expkow database)

 Volatilization from Water:
    Henry LC:  8.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.722E+004  hours   (2801 days)
    Half-Life from Model Lake : 6.722E+004  hours   (2801 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.196           1e+005       1000       
   Water     39.1            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 572 hr