4-Ethyloctane C10H22 structure

C10H22 structure
Molecular Formula C10H22
Average mass 142.282 Da
Density 0.7±0.1 g/cm3
Boiling Point 163.6±7.0 °C at 760 mmHg
Flash Point 36.5±11.4 °C
Molar Refractivity 48.3±0.3 cm3
Polarizability 19.2±0.5 10-24cm3
Surface Tension 23.6±3.0 dyne/cm
Molar Volume 194.0±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      956.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.264 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 15869860; Active phase: DB-1; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      956.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.259 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 15869860; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      961 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 110 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 15869860; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kovats indices, J. Chromatogr., 253, 1982, 179-198.) NIST Spectra nist ri
      952 (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: 15869860; 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 length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 15869860; Active phase: Squalane; Carrier gas: Ar; Data type: Kovats RI; Authors: Schomburg, G., Struktur und Retentionsverhalten von Offenkettigen und Cyclischen Kohlenwasserstoffen und Deren Einfacher Substitutionsprodukte, Anal. Chim. Acta., 38, 1967, 45-64., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 15869860; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.50 mm; Column length: 150 m; Column type: Capillary; Start T: 60 C; CAS no: 15869860; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Nijs, H.H.; Jacobs, P.A., On-Line Single Run Analysis of Effluents from a Fischer-Tropsch Reactor, J. Chromatogr. Sci., 19, 1981, 40-45., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 130 C; CAS no: 15869860; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 15869860; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
      954 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 15869860; Active phase: SE-30; Substrate: Diatoport S; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
      966.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 15869860; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Z.; Fingas, M.; Li, K., Fractionation of a light crude oil and identification and quantitation of aliphatic, aromatic, and biomarker comopunds by GC-FID and GC-MS, Part II, J. Chromatogr. Sci., 32, 1994, 367-382.) NIST Spectra nist ri
      951.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 15869860; 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
      950.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Start T: 95 C; CAS no: 15869860; Active phase: Vacuum Grease Oil (VM-4); Carrier gas: N2; Data type: Kovats RI; Authors: Sultanov, N.T.; Arustamova, L.G., Determination of the boiling points of C10 isoalkanes in an n-decane isomerizate from gas chromatographic retention indices, J. Chromatogr., 115, 1975, 553-558.) NIST Spectra nist ri
      951 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 15869860; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rappoport, S.; Gaumann, T., 114. L’indice de retention des alcanes isomeres en chromatographie en phase gazeuse, Helv. Chim. Acta, 56(3), 1973, 1145-1158.) NIST Spectra mainlib_114047, replib_61819, nist ri
    • Retention Index (Normal Alkane):

      958 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 15 min; CAS no: 15869860; Active phase: PONA; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 70(3/4), 2009, 511-518.) NIST Spectra nist ri
      952 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 15869860; Active phase: Squalane; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 15869860; 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: 15869860; 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
      957.6 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =;10C/min=; 110C=;20C/min =;260C (1min); CAS no: 15869860; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      959.2 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Description: 35C(15min) =;1.5C/min=;70C =; 3C/min =;130C (30min); CAS no: 15869860; Active phase: HP-PONA; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Zhang, X.; Qi, J.; Zhang, R.; Liu, M.; Hu, Z.; Xue, H.; Fan, B., Prediction of programmed-temperature retention values of naphthas by wavelet neural networks, Comput. Chem., 25, 2001, 125-133.) NIST Spectra nist ri
    • Retention Index (Linear):

      954 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 15869860; Active phase: Cross-Linked Methylsilicone; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) NIST Spectra nist ri
      961 (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: 15869860; 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
      956.1 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 15869860; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) 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: 163.6±7.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.4±0.8 kJ/mol
Flash Point: 36.5±11.4 °C
Index of Refraction: 1.413
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5482.87
ACD/KOC (pH 5.5): 16518.64
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5482.87
ACD/KOC (pH 7.4): 16518.64
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 194.0±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) = 5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 151.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): -55.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.78 (Mean VP of Antoine & Grain methods)
 BP (exp database): 163.7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.8985
 log Kow used: 5.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.15369 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: 8.10E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.793E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.18 (KowWin est)
 Log Kaw used: 2.336 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.844
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7882
 Biowin2 (Non-Linear Model) : 0.9444
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1831 (weeks )
 Biowin4 (Primary Survey Model) : 3.9115 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5359
 Biowin6 (MITI Non-Linear Model): 0.7218
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2697
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8885
 BioHC Half-Life (days) : 7.7359

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 339 Pa (2.54 mm Hg)
 Log Koa (Koawin est ): 2.844
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.86E-009 
 Octanol/air (Koa) model: 1.71E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.2E-007 
 Mackay model : 7.09E-007 
 Octanol/air (Koa) model: 1.37E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.7975 E-12 cm3/molecule-sec
 Half-Life = 0.907 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.880 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.14E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1586
 Log Koc: 3.200 

 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 = 3.288 (BCF = 1940)
 log Kow used: 5.18 (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: 99.96 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 51.42 percent
 Total to Air: 48.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.32 21.8 1000 
 Water 29.8 360 1000 
 Soil 11.1 720 1000 
 Sediment 49.8 3.24e+003 0 
 Persistence Time: 200 hr




 

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