2,6-Xylenol

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) =  2.61
    Log Kow (Exper. database match) =  2.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.105  (Modified Grain method)
    MP  (exp database):  45.7 deg C
    BP  (exp database):  201 deg C
    VP  (exp database):  1.71E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.274 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3615
       log Kow used: 2.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6050 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5296.4 mg/L
    Wat Sol (Exper. database match) =  6050.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-007  atm-m3/mole
   Group Method:   7.56E-007  atm-m3/mole
   Exper Database: 6.65E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.669E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (exp database)
  Log Kaw used:  -3.566  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9145
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5205
   Biowin6 (MITI Non-Linear Model):   0.6135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1130
 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):  36.5 Pa (0.274 mm Hg)
  Log Koa (Koawin est  ): 5.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-008 
       Octanol/air (Koa) model:  2.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-006 
       Mackay model           :  6.57E-006 
       Octanol/air (Koa) model:  1.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4938 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 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 = 1.117 (BCF = 13.1)
       log Kow used: 2.36 (expkow database)

 Volatilization from Water:
    Henry LC:  6.65E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      98.44  hours   (4.102 days)
    Half-Life from Model Lake :       1167  hours   (48.61 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.65  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.431           3.9          1000       
   Water     28.3            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.159           3.24e+003    0          
     Persistence Time: 431 hr