1-OCTENE

• Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices , J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

  [DOI: 10.1021/ci000392t]

  The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.13
    Log Kow (Exper. database match) =  4.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -109 deg C
    BP  (exp database):  123 deg C
    VP  (exp database):  1.74E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.885
       log Kow used: 4.57 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.1 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9536 mg/L
    Wat Sol (Exper. database match) =  4.10
       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 :   6.32E-001  atm-m3/mole
   Group Method:   1.07E+000  atm-m3/mole
   Exper Database: 6.27E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.271E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (exp database)
  Log Kaw used:  1.409  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.161
      Log Koa (experimental database):  3.350

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8026
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2495  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6444
   Biowin6 (MITI Non-Linear Model):   0.8233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3482
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7050
     BioHC Half-Life (days)     :   5.0696

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.32E+003 Pa (17.4 mm Hg)
  Log Koa (Exp database): 3.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-009 
       Octanol/air (Koa) model:  5.5E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-008 
       Mackay model           :  1.03E-007 
       Octanol/air (Koa) model:  4.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0041 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.889 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 7.51E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 2.819 (BCF = 659)
       log Kow used: 4.57 (expkow database)

 Volatilization from Water:
    Henry LC:  0.627 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      100.6  hours   (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.70  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    35.91  percent
    Total to Air:               63.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.73            6.33         1000       
   Water     44.5            360          1000       
   Soil      31              720          1000       
   Sediment  19.8            3.24e+003    0          
     Persistence Time: 137 hr