UNII:8SQ0VA4YUR C10H20O2 structure

C10H20O2 structure
Molecular Formula C10H20O2
Average mass 172.265 Da
Density 0.9±0.1 g/cm3
Boiling Point 251.6±23.0 °C at 760 mmHg
Flash Point 103.8±15.2 °C
Molar Refractivity 50.0±0.3 cm3
Polarizability 19.8±0.5 10-24cm3
Surface Tension 31.7±3.0 dyne/cm
Molar Volume 188.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1231 (estimated with error: 89) NIST Spectra mainlib_6806, replib_36572, replib_161653
      1269 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 107755; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adegoke, G.O.; Rao, L.J.M.; Shankaracharya, N.B., A comparison of the essential oils of Aframomum daniellii (Hook. f.) K. Schum. and Amomum subulatum Roxb, Flavour Fragr. J., 13, 1998, 349-352.) NIST Spectra nist ri
      1255.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 107755; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1269 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 107755; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107755; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107755; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1300 (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: 3 K/min; Start T: 60 C; End T: 999 C; CAS no: 107755; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri
      1302 (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: 3 K/min; Start T: 100 C; End T: 999 C; CAS no: 107755; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768., 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: 3 K/min; Start T: 60 C; End T: 999 C; CAS no: 107755; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768., 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: 5 K/min; Start T: 60 C; End T: 999 C; CAS no: 107755; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri
      1305 (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: 3 K/min; Start T: 60 C; End T: 999 C; CAS no: 107755; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri
      1291 (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: 1.5 K/min; Start T: 40 C; End T: 260 C; CAS no: 107755; Active phase: Equity-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mondello, L.; Casilli, A.; Tranchida, Q.; Sciarrone, D.; Dugo, P.; Dugo, G., Analysis of allergens in fragrances using multiple heart-cut multidimentional gas chromatography – mass spectrometry, LC-GC Europe, 21, 2008, 130.) NIST Spectra nist ri
      1882 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 107755; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 107755; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 107755; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1242.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 107755; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1291 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 107755; Active phase: SLB-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Sciarrone, D.; Casilli, A.; Tranchida, P.Q.; Dugo, P.; Dugo, G., Fast gas chromatography-full scan quadrupole mass spectrometry for the determination of allergens in fragrances, J. Sep. Sci., 30, 2007, 1905-1911.) NIST Spectra nist ri
      1294 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 40 C; End T: 250 C; CAS no: 107755; Active phase: SLB-5MS; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Mondello, L.; Sciarrone, D.; Casilli, A.; Tranchida, P.Q.; Dugo, P.; Dugo, G., Fast gas chromatography-full scan quadrupole mass spectrometry for the determination of allergens in fragrances, J. Sep. Sci., 30, 2007, 1905-1911.) NIST Spectra nist ri
      1295 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 40 C; End T: 250 C; CAS no: 107755; Active phase: SLB-5MS; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Mondello, L.; Sciarrone, D.; Casilli, A.; Tranchida, P.Q.; Dugo, P.; Dugo, G., Fast gas chromatography-full scan quadrupole mass spectrometry for the determination of allergens in fragrances, J. Sep. Sci., 30, 2007, 1905-1911.) NIST Spectra nist ri
      1313 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 40 C; End T: 250 C; CAS no: 107755; Active phase: SLB-5MS; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Mondello, L.; Sciarrone, D.; Casilli, A.; Tranchida, P.Q.; Dugo, P.; Dugo, G., Fast gas chromatography-full scan quadrupole mass spectrometry for the determination of allergens in fragrances, J. Sep. Sci., 30, 2007, 1905-1911.) NIST Spectra nist ri
      1304 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C =>1.5C/min => 230C =>15C/min => 260C; CAS no: 107755; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Dugo, G.; Dugo, P., Comprehensive two-dimensional gas chromatography in combination with rapid scanning quadrupole mass spectrometry in perfume analysis, J. Chromatogr. A, 1067, 2005, 235-243.) NIST Spectra nist ri
      1290 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 45 C (6 min) ^ 3 C/min -> 111 0C ^ 2 C/min -> 160 C ^ 3 C/min -> 300 C (15 min); CAS no: 107755; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri
      1915 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 300 C; End time: 20 min; Start time: 3 min; CAS no: 107755; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.425 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri
      1942.4 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 107755; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1944.2 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 107755; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1947 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 107755; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 251.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.8±6.0 kJ/mol
Flash Point: 103.8±15.2 °C
Index of Refraction: 1.443
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.26
ACD/KOC (pH 5.5): 320.75
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.26
ACD/KOC (pH 7.4): 320.75
Polar Surface Area: 37 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 188.9±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) = 2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 241.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 23.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0058 (Mean VP of Antoine & Grain methods)
 BP (exp database): 241 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3042
 log Kow used: 2.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9444.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.39E-008 atm-m3/mole
 Group Method: 1.41E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.322E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.11 (KowWin est)
 Log Kaw used: -6.010 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.120
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7662
 Biowin2 (Non-Linear Model) : 0.9976
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6287 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6424 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8269
 Biowin6 (MITI Non-Linear Model): 0.9146
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3238
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.736 Pa (0.00552 mm Hg)
 Log Koa (Koawin est ): 8.120
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.08E-006 
 Octanol/air (Koa) model: 3.24E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000147 
 Mackay model : 0.000326 
 Octanol/air (Koa) model: 0.00258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.4602 E-12 cm3/molecule-sec
 Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.253 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.927 (BCF = 8.46)
 log Kow used: 2.11 (estimated)

 Volatilization from Water:
 Henry LC: 1.41E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.45E+004 hours (2271 days)
 Half-Life from Model Lake : 5.947E+005 hours (2.478E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.36 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.26 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0945 6.51 1000 
 Water 23.2 900 1000 
 Soil 76.6 1.8e+003 1000 
 Sediment 0.103 8.1e+003 0 
 Persistence Time: 1.23e+003 hr




 

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