GP2800000

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) =  2.46
    Log Kow (Exper. database match) =  2.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00182  (Modified Grain method)
    MP  (exp database):  36.5 deg C
    BP  (exp database):  125 @ 22 mm Hg deg C
    VP  (exp database):  7.80E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.101 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):  695.4
       log Kow used: 2.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  633 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  562.15 mg/L
    Wat Sol (Exper. database match) =  633.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-006  atm-m3/mole
   Group Method:   5.87E-009  atm-m3/mole
   Exper Database: 1.48E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.274E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (exp database)
  Log Kaw used:  -3.218  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.4529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1993
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0447
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.5 Pa (0.101 mm Hg)
  Log Koa (Koawin est  ): 5.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  9.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-006 
       Mackay model           :  1.78E-005 
       Octanol/air (Koa) model:  7.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3820 E-12 cm3/molecule-sec
      Half-Life =     1.987 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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 = 1.125 (BCF = 13.33)
       log Kow used: 2.37 (expkow database)

 Volatilization from Water:
    Henry LC:  1.48E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      50.22  hours   (2.092 days)
    Half-Life from Model Lake :      651.6  hours   (27.15 days)

 Removal In Wastewater Treatment:
    Total removal:               3.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.78            47.7         1000       
   Water     24.2            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 870 hr