ChemSpider 2D Image | 2,2,8-Trimethyldecane | C13H28

2,2,8-Trimethyldecane

  • Molecular FormulaC13H28
  • Average mass184.361 Da
  • Monoisotopic mass184.219101 Da
  • ChemSpider ID455386

More details:

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

2,2,8-Trimethyldecan [German] [ACD/IUPAC Name]
2,2,8-Trimethyldecane [ACD/IUPAC Name]
2,2,8-Triméthyldécane [French] [ACD/IUPAC Name]
62238-01-1 [RN]
Decane, 2,2,8-trimethyl- [ACD/Index Name]
3,7-Dimethyl-1,7-octadien-3-ol [ACD/IUPAC Name]

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1165 (estimated with error: 39) NIST Spectra mainlib_60756

    • Retention Index (Linear):

      1022 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 62238011; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Gomez, E.; Ledbetter, C.A.; Hartsell, P.L., Volatile compounds in apricot, plum, and their interspecific hybrids, J. Agric. Food Chem., 41(10), 1993, 1669-1676.) 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: 214.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.2±0.8 kJ/mol
Flash Point: 80.4±11.7 °C
Index of Refraction: 1.424
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 32054.88
ACD/KOC (pH 5.5): 58465.94
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32054.88
ACD/KOC (pH 7.4): 58465.94
Polar Surface Area: 0 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 243.5±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.697  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03948
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012002 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]:  4.283E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  2.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4758
   Biowin2 (Non-Linear Model)     :   0.2087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4791
   Biowin6 (MITI Non-Linear Model):   0.5440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0941
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3693
     BioHC Half-Life (days)     :  23.4025

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  85.1 Pa (0.638 mm Hg)
  Log Koa (Koawin est  ): 3.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-008 
       Octanol/air (Koa) model:  1.68E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-006 
       Mackay model           :  2.82E-006 
       Octanol/air (Koa) model:  1.34E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9855 E-12 cm3/molecule-sec
      Half-Life =     0.892 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6160
      Log Koc:  3.790 

 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 = 4.337 (BCF = 2.171e+004)
       log Kow used: 6.54 (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:              99.90  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.96  percent
    Total to Air:               39.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.806           21.4         1000       
   Water     3.36            900          1000       
   Soil      9.46            1.8e+003     1000       
   Sediment  86.4            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement