Pentamethylbenzene

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) =  4.73
    Log Kow (Exper. database match) =  4.56
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0356  (Modified Grain method)
    MP  (exp database):  54.5 deg C
    BP  (exp database):  232 deg C
    VP  (exp database):  3.48E-02 mm Hg at 20 deg C
    Subcooled liquid VP: 0.0681 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.851
       log Kow used: 4.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  15.5 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.001 mg/L
    Wat Sol (Exper. database match) =  15.50
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-003  atm-m3/mole
   Group Method:   7.56E-003  atm-m3/mole
   Exper Database: 4.38E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.049E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (exp database)
  Log Kaw used:  -1.747  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9503
   Biowin2 (Non-Linear Model)     :   0.9779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4866
   Biowin6 (MITI Non-Linear Model):   0.4755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1182
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6323
     BioHC Half-Life (days)     :   4.2886

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.08 Pa (0.0681 mm Hg)
  Log Koa (Koawin est  ): 6.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-007 
       Octanol/air (Koa) model:  4.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-005 
       Mackay model           :  2.64E-005 
       Octanol/air (Koa) model:  3.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8115 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.302 

 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 = 2.811 (BCF = 647.4)
       log Kow used: 4.56 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000438 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2.87  hours
    Half-Life from Model Lake :      133.4  hours   (5.558 days)

 Removal In Wastewater Treatment:
    Total removal:              63.23  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    56.18  percent
    Total to Air:                6.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           4.86         1000       
   Water     9.41            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  8.09            8.1e+003     0          
     Persistence Time: 1.04e+003 hr