ChemSpider 2D Image | 6-Ethyl-2-methyldecane | C13H28

6-Ethyl-2-methyldecane

  • Molecular FormulaC13H28
  • Average mass184.361 Da
  • Monoisotopic mass184.219101 Da
  • ChemSpider ID39984

More details:

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

62108-21-8 [RN]
6-Ethyl-2-methyldecan [German] [ACD/IUPAC Name]
6-Ethyl-2-methyldecane [ACD/IUPAC Name]
6-Éthyl-2-méthyldécane [French] [ACD/IUPAC Name]
Decane, 6-ethyl-2-methyl- [ACD/Index Name]
2-methyl-6-ethyldecane
6-ethyl-2-methyl-Decane

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1185 (estimated with error: 39) NIST Spectra mainlib_60672

    • Retention Index (Normal Alkane):

      1390 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; Start time: 4 min; CAS no: 62108218; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimoda, M.; Shiratsuchi, H.; Minegishi, Y.; Osajima, Y., Flavor deterioration of nonfermented coarse-cut sausage during storage. Flavor as a factor of quality for nonfermented sausage. 2, J. Agric. Food Chem., 41(6), 1993, 946-950.) NIST Spectra nist ri

    • Retention Index (Linear):

      1390 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 30 min; Start time: 4 min; CAS no: 62108218; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 41(4), 1993, 647-652.) 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: 217.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.5±0.8 kJ/mol
Flash Point: 149.8±7.9 °C
Index of Refraction: 1.424
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20397.86
ACD/KOC (pH 5.5): 42304.51
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20397.86
ACD/KOC (pH 7.4): 42304.51
Polar Surface Area: 0 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 243.9±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.478  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03667
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E+001  atm-m3/mole
   Group Method:   2.74E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.162E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  2.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7682
   Biowin2 (Non-Linear Model)     :   0.9033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0901  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4099
   Biowin6 (MITI Non-Linear Model):   0.5219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0503
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1490
     BioHC Half-Life (days)     :  14.0933

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  58.7 Pa (0.44 mm Hg)
  Log Koa (Koawin est  ): 3.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-008 
       Octanol/air (Koa) model:  1.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-006 
       Mackay model           :  4.09E-006 
       Octanol/air (Koa) model:  1.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0283 E-12 cm3/molecule-sec
      Half-Life =     0.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8340
      Log Koc:  3.921 

 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 = 2.866 (BCF = 733.8)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  12.4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.386  hours
    Half-Life from Model Lake :        129  hours   (5.374 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.89  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    60.05  percent
    Total to Air:               39.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            16           1000       
   Water     5.83            360          1000       
   Soil      16.9            720          1000       
   Sediment  76.1            3.24e+003    0          
     Persistence Time: 856 hr

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