ChemSpider 2D Image | 2,3,5,8-Tetramethyldecane | C14H30

2,3,5,8-Tetramethyldecane

  • Molecular FormulaC14H30
  • Average mass198.388 Da
  • Monoisotopic mass198.234756 Da
  • ChemSpider ID474903

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,3,5,8-Tetramethyldecan [German] [ACD/IUPAC Name]
2,3,5,8-Tetramethyldecane [ACD/IUPAC Name]
2,3,5,8-Tétraméthyldécane [French] [ACD/IUPAC Name]
Decane, 2,3,5,8-tetramethyl- [ACD/Index Name]
192823-15-7 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1156 (estimated with error: 39) NIST Spectra mainlib_149589

    • Retention Index (Linear):

      1318 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min) =>3C/min =>210C =>40C/min =>240C (4min); CAS no: 192823157; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 20, 2006, 2823-2836.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 230.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.8±0.8 kJ/mol
Flash Point: 91.2±11.7 °C
Index of Refraction: 1.425
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49605.08
ACD/KOC (pH 5.5): 79917.13
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49605.08
ACD/KOC (pH 7.4): 79917.13
Polar Surface Area: 0 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 261.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.581  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01585
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E+001  atm-m3/mole
   Group Method:   5.60E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.569E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  2.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6531
   Biowin2 (Non-Linear Model)     :   0.5477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1194
   Biowin6 (MITI Non-Linear Model):   0.1460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2008
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3380
     BioHC Half-Life (days)     :  21.7779

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  71.2 Pa (0.534 mm Hg)
  Log Koa (Koawin est  ): 4.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-008 
       Octanol/air (Koa) model:  3.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-006 
       Mackay model           :  3.37E-006 
       Octanol/air (Koa) model:  2.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5829 E-12 cm3/molecule-sec
      Half-Life =     0.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.156E+004
      Log Koc:  4.063 

 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 = 4.631 (BCF = 4.271e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  16.5 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.437  hours
    Half-Life from Model Lake :      133.8  hours   (5.574 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.84  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    60.60  percent
    Total to Air:               39.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.89            14.6         1000       
   Water     4.88            360          1000       
   Soil      18.9            720          1000       
   Sediment  75.3            3.24e+003    0          
     Persistence Time: 988 hr

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