2,2,5,5-tetramethylhexane C10H22 structure

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C10H22 structure
Molecular Formula C10H22
Average mass 142.282 Da
Density 0.7±0.1 g/cm3
Boiling Point 138.8±7.0 °C at 760 mmHg
Flash Point 31.6±11.7 °C
Molar Refractivity 48.3±0.3 cm3
Polarizability 19.2±0.5 10-24cm3
Surface Tension 22.1±3.0 dyne/cm
Molar Volume 193.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -13 °C Jean-Claude Bradley Open Melting Point Dataset 13850
      -12.6 °C Jean-Claude Bradley Open Melting Point Dataset 18685
  • Gas Chromatography
    • Retention Index (Kovats):

      846 (estimated with error: 39) NIST Spectra mainlib_114265, replib_27597, replib_163135
      820 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 60 C; CAS no: 1071814; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 7, 1969, 55-75., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 1071814; Active phase: Squalane; Data type: Kovats RI; Authors: Korol, A.N.; Lysyuk, L.S., A New Thermodynamic Method for Calculating the Retention Indices of Isoalkanes on Squalane, Theor. Exp. Chem. (Engl. Transl.), 16(6), 1980, 577-584, In original 792-800., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 1071814; Active phase: Squalane; Data type: Kovats RI; Authors: Heinzen, V.E.F.; Soares, M.F.; Yunes, R.A., Semi-empirical topological method for the prediction of the chromatographic retention of cis- and trans-alkene isomers and alkanes, J. Chromatogr. A, 849, 1999, 495-506.) NIST Spectra nist ri
      870 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 1071814; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 3. A novel method for trapping volatile components from uncured and cured pork, J. Agric. Food Chem., 41(6), 1993, 933-938., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 1071814; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken, J. Agric. Food Chem., 41(6), 1993, 939-945.) NIST Spectra nist ri
      820.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 1071814; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.-E., New Perspectives in the Prediction of Kovats Indices, J. Chromatogr., 126, 1976, 171-189.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      820 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1071814; Active phase: OV-101; Data type: Normal alkane RI; Authors: Du, Y.; Liang, Y., Data mining for seeking accurate quantitative relationship between molecular structure and GC retention indices of alkanes by projection pursuit, Comput. Biol. Chem., 27, 2003, 339-353., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1071814; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 138.8±7.0 °C at 760 mmHg
Vapour Pressure: 8.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.1±0.8 kJ/mol
Flash Point: 31.6±11.7 °C
Index of Refraction: 1.413
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1036.02
ACD/KOC (pH 5.5): 5011.87
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1036.02
ACD/KOC (pH 7.4): 5011.87
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 193.7±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) = 5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 119.91 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.92 (Mean VP of Antoine & Grain methods)
 MP (exp database): -12.6 deg C
 BP (exp database): 137.4 deg C
 VP (exp database): 8.74E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.204
 log Kow used: 5.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.55555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.30E+000 atm-m3/mole
 Group Method: 9.74E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.387E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.03 (KowWin est)
 Log Kaw used: 2.336 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.694
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3119
 Biowin2 (Non-Linear Model) : 0.0788
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4605 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3356 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5254
 Biowin6 (MITI Non-Linear Model): 0.5477
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2578
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3903
 BioHC Half-Life (days) : 24.5644

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.17E+003 Pa (8.74 mm Hg)
 Log Koa (Koawin est ): 2.694
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.57E-009 
 Octanol/air (Koa) model: 1.21E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.3E-008 
 Mackay model : 2.06E-007 
 Octanol/air (Koa) model: 9.71E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.8298 E-12 cm3/molecule-sec
 Half-Life = 2.793 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.514 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.49E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 725.3
 Log Koc: 2.861 

 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 = 3.173 (BCF = 1490)
 log Kow used: 5.03 (estimated)

 Volatilization from Water:
 Henry LC: 5.3 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.217 hours
 Half-Life from Model Lake : 113.3 hours (4.721 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.97 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 48.55 percent
 Total to Air: 51.27 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.8 67 1000 
 Water 23.8 900 1000 
 Soil 5.19 1.8e+003 1000 
 Sediment 58.1 8.1e+003 0 
 Persistence Time: 321 hr




 

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