ChemSpider 2D Image | 2,2-Dimethyldecane | C12H26


  • Molecular FormulaC12H26
  • Average mass170.335 Da
  • Monoisotopic mass170.203445 Da
  • ChemSpider ID26477

More details:

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

2,2-Dimethyldecan [German] [ACD/IUPAC Name]
2,2-Dimethyldecane [ACD/IUPAC Name]
2,2-Diméthyldécane [French] [ACD/IUPAC Name]
Decane, 2,2-dimethyl- [ACD/Index Name]
17302-37-3 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      1130 (estimated with error: 39) NIST Spectra mainlib_60943
    • Retention Index (Normal Alkane):

      1114 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Capillary; Start T: 40-190 C; CAS no: 17302373; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Mann, G.; Muhlstadt, M.; Braband, J.; Doring, E., Konformation und physikalische daten von alkanen und cyclanen. II. Einfach und zweifach verzweigte alkane, Tetrahedron, 23(8), 1967, 3393-3401.) NIST Spectra nist ri
    • Retention Index (Linear):

      1113 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 17302373; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      1118 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 17302373; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 200.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.8±0.8 kJ/mol
Flash Point: 70.1±11.7 °C
Index of Refraction: 1.422
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29820.86
ACD/KOC (pH 5.5): 55519.59
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29820.86
ACD/KOC (pH 7.4): 55519.59
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 226.7±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1049
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E+000  atm-m3/mole
   Group Method:   1.62E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.179E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  2.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5910
   Biowin2 (Non-Linear Model)     :   0.6705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6205
   Biowin6 (MITI Non-Linear Model):   0.7486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0478
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2416
     BioHC Half-Life (days)     :  17.4405

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  124 Pa (0.931 mm Hg)
  Log Koa (Koawin est  ): 3.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-008 
       Octanol/air (Koa) model:  8.47E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.73E-007 
       Mackay model           :  1.93E-006 
       Octanol/air (Koa) model:  6.78E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2962 E-12 cm3/molecule-sec
      Half-Life =     1.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3804
      Log Koc:  3.580 

 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 = 2.515 (BCF = 327.4)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.35 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.332  hours
    Half-Life from Model Lake :        124  hours   (5.165 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.94  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.03  percent
    Total to Air:               40.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.84            24.9         1000       
   Water     8.74            360          1000       
   Soil      14.1            720          1000       
   Sediment  74.4            3.24e+003    0          
     Persistence Time: 611 hr


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