Octanal

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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -23 deg C
    BP  (exp database):  171 deg C
    VP  (exp database):  1.18E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  394.3
       log Kow used: 2.78 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  560 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  831.88 mg/L
    Wat Sol (Exper. database match) =  560.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-004  atm-m3/mole
   Group Method:   4.77E-004  atm-m3/mole
   Exper Database: 5.14E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.375E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -1.677  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.457
      Log Koa (experimental database):  5.360

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0796
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2365  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1285  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0390
   Biowin6 (MITI Non-Linear Model):   0.9847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7173
 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):  157 Pa (1.18 mm Hg)
  Log Koa (Exp database): 5.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-008 
       Octanol/air (Koa) model:  5.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-007 
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  4.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6572 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.97
      Log Koc:  1.771 

 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 = 1.441 (BCF = 27.61)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.000514 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.445  hours
    Half-Life from Model Lake :      121.6  hours   (5.068 days)

 Removal In Wastewater Treatment:
    Total removal:              21.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.63  percent
    Total to Air:               17.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            8.11         1000       
   Water     22.7            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.254           3.24e+003    0          
     Persistence Time: 329 hr