1-PP

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) =  1.76
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  83.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  144  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -113.3 deg C
    BP  (exp database):  67.8 deg C
    VP  (exp database):  1.54E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3780
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1900 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2230.6 mg/L
    Wat Sol (Exper. database match) =  1900.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-003  atm-m3/mole
   Group Method:   4.15E-003  atm-m3/mole
   Exper Database: 8.12E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.818E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -0.479  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7113
   Biowin2 (Non-Linear Model)     :   0.8729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0309  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5848
   Biowin6 (MITI Non-Linear Model):   0.7695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  2.05E+004 Pa (154 mm Hg)
  Log Koa (Koawin est  ): 2.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-010 
       Octanol/air (Koa) model:  4.78E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-009 
       Mackay model           :  1.17E-008 
       Octanol/air (Koa) model:  3.82E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7769 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.48E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00812 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9535  hours   (57.21 min)
    Half-Life from Model Lake :      83.58  hours   (3.482 days)

 Removal In Wastewater Treatment:
    Total removal:              76.24  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.79  percent
    Total to Air:               75.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.33            5.31         1000       
   Water     80              360          1000       
   Soil      12.4            720          1000       
   Sediment  0.235           3.24e+003    0          
     Persistence Time: 78.4 hr