ChemSpider 2D Image | 1,5,5,8a-tetramethyldecahydro-1,2,4-(methanetriyl)azulene | C15H24

1,5,5,8a-tetramethyldecahydro-1,2,4-(methanetriyl)azulene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID491074

More details:






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

1,2,4-methenoazulene, decahydro-1,5,5,8a-tetramethyl- [ACD/Index Name]
1,5,5,8a-tetramethyldecahydro-1,2,4-(methanetriyl)azulene
2,6,6,9-Tetramethyltetracyclo[5.4.0.02,9.08,10]undecan [German] [ACD/IUPAC Name]
2,6,6,9-Tetramethyltetracyclo[5.4.0.02,9.08,10]undecane [ACD/IUPAC Name]
2,6,6,9-Tétraméthyltétracyclo[5.4.0.02,9.08,10]undécane [French] [ACD/IUPAC Name]
214-504-5 [EINECS]
(+)-Longicyclene
[1S-(1α,2α,3aβ,4α,8aβ,9R*)]-decahydro-1,5,5,8a-tetramethyl-1,2,4-methenoazulene
1,2,4-Methenoazulene, decahydro-1,5,5,8a-tetramethyl-, [1S-(1α,2α,3aβ,4α,8aβ,9R)]-
1,2,4-Methenoazulene, decahydro-1,5,5,8a-tetramethyl-, [1S-(1α,2α,3aβ,4α,8aβ,9R*)]-
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1184 (estimated with error: 174) NIST Spectra mainlib_62894, replib_249578
      1399.1 (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: 1137128; 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
      1409 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 24 ft; Column type: Packed; Start T: 170 C; CAS no: 1137128; Active phase: SF-96; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1371 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 1137128; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Andersen, N.H.; Falcone, M.S., The identification of sesquiterpene hydrocarbons from gas-liquid chromatography retention data, J. Chromatogr., 44, 1969, 52-59.) NIST Spectra nist ri
      1368 (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(2min) =>2C/min =>160C(5min) =>50C/min =>270C (6min); CAS no: 1137128; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mevy, J.P.; Bousquet-Melou, A.; Greff, S.; Millogo, J.; Fernandez, C., Chemical composition of the volatile oil of Laggera aurita Schulz from Burkina-Faso, Biochem. Syst. Ecol., 34, 2006, 815-818.) NIST Spectra nist ri
      1374 (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: 60 C; End T: 200 C; End time: 15 min; Start time: 1 min; CAS no: 1137128; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Juliani, H.R.; Zygadlo, J.A.; Scrivanti, R.; de la Sota, E.; Simon, J.E., The essential oil of Anemia tomentosa (Savigny) Sw. var. anthriscifolia (Schrad.) Mickel, Flavour Fragr. J., 19, 2004, 541-543.) NIST Spectra nist ri
      1554.5 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 24 ft; Column type: Packed; Start T: 150 C; CAS no: 1137128; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1558.5 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 24 ft; Column type: Packed; Start T: 150 C; CAS no: 1137128; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1580 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 24 ft; Column type: Packed; Start T: 165 C; CAS no: 1137128; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1519 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 132 C; CAS no: 1137128; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Andersen, N.H.; Falcone, M.S., The identification of sesquiterpene hydrocarbons from gas-liquid chromatography retention data, J. Chromatogr., 44, 1969, 52-59.) NIST Spectra nist ri
      1554 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 165 C; CAS no: 1137128; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Andersen, N.H.; Falcone, M.S., The identification of sesquiterpene hydrocarbons from gas-liquid chromatography retention data, J. Chromatogr., 44, 1969, 52-59.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1370 (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: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 1137128; Active phase: ZB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 18, 2003, 510-514., 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: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 1137128; Active phase: ZB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008.) NIST Spectra nist ri
      1368 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 1137128; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul J.; Perez-Alonso M.J.; Velasco-Negueruela A.; Ballesteros M.T.; Sanz J., Essential oil composition of Sideritis hirsuta L. from Guadalajara Province, Spain, Flavour Fragr. J., 21, 2006, 410-415.) NIST Spectra nist ri
      1378 (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: 65 C; End T: 300 C; Start time: 2 min; CAS no: 1137128; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Elias, V.O.; Simoneit, B.R.T.; Cardoso, J.N., Analysis of volatile sesquiterpenoids in environmental and geological samples, J. Hi. Res. Chromatogr., 20, 1997, 305-309., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1137128; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Mass Spectral Identification. Mono- and Sesquiterpenes, Rastitelnye Resursy (Plant resources), 34(1-2), 1996, 48-58, In original 48-58., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1137128; 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
      1366 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 1137128; Active phase: SE-30; Data type: Normal alkane RI; Authors: Nigam, I.C.; Levi, L., Essential oils and their constituents. XXXII. Gas chromatography of sesquiterpene hydrocarbons, J. Chromatogr., 23, 1966, 217-226.) NIST Spectra nist ri
      1373 (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: 5 K/min; Start T: 100 C; End T: 240 C; End time: 5 min; Start time: 2 min; CAS no: 1137128; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lago, J.H.G.; Romoff, P.; Favero, O.A.; Souza, F.O.; Soares, M.G.; Baraldi, P.T.; Correa, A.G., Chemical composition of male and female Baccharis trimera (Less.) DC. (Asteraceae) essential oils, Biochem. Systematics Ecol., 36, 2008, 737-740.) NIST Spectra nist ri
      1401 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 250 C; End time: 1 min; Start time: 7 min; CAS no: 1137128; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dotterl, S.; Wolfe, L.M.; Jurgens, A., Qualitative and quantitative analyses of flower scent in Silene latifolia, Phytochemistry, 66, 2005, 203-213.) NIST Spectra nist ri
      1374 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(1min) =>5C/min =>160C =>5C/min =>250C(3min); CAS no: 1137128; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nivinskiene, O.; Butkiene, R.; Mockute, D., Chemical composition of seed (fruit) essential oils of Angelica archangelica L. growing wild in Lithuania, Chemija, 16(3-4), 2005, 51-54., 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: 75 C; End T: 200 C; End time: 8 min; Start time: 4 min; CAS no: 1137128; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccio, J.F.; Gomez-Laurito, J., Volatile constituents of the leaves of Siparuna thecaphora (Siparunaceae) from Turrialba, Costa Rica, Rev. Biol. Trop., 50(3/4), 2002, 963-967.) NIST Spectra nist ri
      1380 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min)=>9C/min =>130C=> 2C/min =>230C; CAS no: 1137128; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hamm, S.; Bleton, J.; Tchapla, A., Headspace solid phase microextraction for screening for the presence of resins in Egyptian archaeological samples, J. Sep. Sci., 27, 2004, 235-243.) NIST Spectra nist ri
      1376 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 20 min; CAS no: 1137128; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Doneanu, C.; Anitescu, G., Supercritical carbon dioxide extraction of Angelica archangelica L. root oil, J. Supercrit. Fluids, 12, 1998, 59-67.) NIST Spectra nist ri
      1382.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 225 C; Start time: 5 min; CAS no: 1137128; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: MacLeod, G.; Ames, J.M., Gas chromatography-mass spectrometry of the volatile components of cooked Scorzonera, Phytochemistry, 30(3), 1991, 883-888.) NIST Spectra nist ri
      1494 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; CAS no: 1137128; Active phase: TC-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kurose, K.; Okamura, D.; Yatagai, M., Composition of the essential oils from the leaves of nine Pinus species and the cones of three of Pinus species, Flavour Fragr. J., 22, 2007, 10-20.) NIST Spectra nist ri
      1497 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; End time: 30 min; Start time: 10 min; CAS no: 1137128; Active phase: PEG-20M; Data type: Normal alkane RI; Authors: Yao, S.-S.; Guo, W.-F.; Lu, Y.; Jiang, Y.-X., Flavor Characteristics of Lapsang Souchong and Smoked Lapsang Souchong, a Special Chinese Black Tea with Pine Smoking Process, J. Agric. Food Chem., 53, 2005, 8688-8693.) NIST Spectra nist ri
      1554 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1137128; 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):

      1376 (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: 60 C; End T: 280 C; Start time: 5 min; CAS no: 1137128; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Demetzos, C.; Lazari, D.; Sokovic, M., Essential oil analysis and antimicrobial activity of eight Stachys species from Greece, Phytochemistry, 64, 2003, 743-752., 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: 60 C; End T: 220 C; End time: 20 min; CAS no: 1137128; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Duquesnoy, E.; Castola, V.; Casanova, J., Composition and chemical variability of the twig oil of Abies alba Miller from Corsica, Flavour Fragr. J., 22, 2007, 293-299.) NIST Spectra nist ri
      1362 (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: 50 C; End T: 260 C; End time: 5 min; Start time: 3 min; CAS no: 1137128; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob T.; Berramdane T.; Chelghoum C., Analysis of essential oil from the needles of Pinus pinaster growing in Algeria, Chem. Nat. Compd. (Engl. Transl.), 41(5), 2005, 545-548.) NIST Spectra nist ri
      1372 (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 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 8 min; CAS no: 1137128; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Benkaci-Ali, F.; Baaliouamer, A.; Meklati, B.Y.; Chemat, F., Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation, Flavour Fragr. J., 22, 2007, 148-153., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 1137128; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adams, R.P.; Habte, M.; Park, S.; Dafforn, M.R., Preliminary comparison of vetiver root essential oils from cleansed (bacteria- and fungus-free) versus non-cleansed (normal) vetiver plants, Biochem. Syst. Ecol., 32, 2004, 1137-1144.) NIST Spectra nist ri
      1377.2 (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: 80 C; End T: 300 C; CAS no: 1137128; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zeng, Y.-X.; Zhao, C.-X.; Liang, Y.-Z.; Yang, H.; Fang, H.-Z.; Yi, L.-Z.; Zeng, Z.-D., Comparative analysis of volatile components from Clematis species growing in China, Anal. Chim. Acta., 595, 2007, 328-339.) NIST Spectra nist ri
      1371 (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: 25 C; End T: 150 C; Start time: 5 min; CAS no: 1137128; Active phase: HP-5; Data type: Linear RI; Authors: Isidorov, V.A.; Vinogorova, V.T.; Rafalowski, K., HS-SPME analysis of volatile organic compounds of coniferous needle litter, Atmos. Environ., 37, 2003, 4645-4650., 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: 300 C; Start time: 3 min; CAS no: 1137128; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bortolomeazzi, R.; Berno, P.; Pizzale, L.; Conte, L.S., Sesquiterpene, alkene, and alkane hydrocarbons in virgin olive oils of different varieties and geographical origins, J. Agric. Food Chem., 49, 2001, 3278-3283., 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: 300 C; Start time: 3 min; CAS no: 1137128; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bortolomeazzi, R.; Pizzale, L.; Vichi, S.; Piasenzotto, L.; Conte, L.S., GC-MS Characterization of sesquiterpenic hydrocarbons in virgin olive oils, 2000.) NIST Spectra nist ri
      1375 (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: 240 C; CAS no: 1137128; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Macchioni, F.; Cioni, P.L.; Flamini, G.; Morelli, I.; Maccioni, S.; Ansaldi, M., Chemical composition of essential oils from needles, branches and cones of Pinus pinea, P. halepensis, P. pinaster and P. nigra from central Italy, Flavour Fragr. J., 18, 2003, 139-143.) NIST Spectra nist ri
      1392 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 8 min; CAS no: 1137128; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Ames, J.M.; Bakker, J., Comparison of the volatile components of eight cultivars of potato after microwave baking, Lebensm. Wiss. Technol., 35, 2002, 80-86.) NIST Spectra nist ri
      1496 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 1137128; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Duquesnoy, E.; Castola, V.; Casanova, J., Composition and chemical variability of the twig oil of Abies alba Miller from Corsica, Flavour Fragr. J., 22, 2007, 293-299.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 239.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.7±0.8 kJ/mol
Flash Point: 89.5±11.7 °C
Index of Refraction: 1.528
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14206.80
ACD/KOC (pH 5.5): 32654.65
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14206.80
ACD/KOC (pH 7.4): 32654.65
Polar Surface Area: 0 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 206.1±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0859  (Modified Grain method)
    Subcooled liquid VP: 0.129 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1974
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-001  atm-m3/mole
   Group Method:   2.39E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  1.059  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0985
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1112  (months      )
   Biowin4 (Primary Survey Model) :   3.0926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4374
   Biowin6 (MITI Non-Linear Model):   0.1583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8071
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5993
     BioHC Half-Life (days)     :  39.7455

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  17.2 Pa (0.129 mm Hg)
  Log Koa (Koawin est  ): 4.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-007 
       Octanol/air (Koa) model:  8.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-006 
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  6.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3520 E-12 cm3/molecule-sec
      Half-Life =     1.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.029E+004
      Log Koc:  4.307 

 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 = 3.616 (BCF = 4127)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.28 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.462  hours
    Half-Life from Model Lake :      135.8  hours   (5.659 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.16  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    58.89  percent
    Total to Air:               40.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            27.5         1000       
   Water     5.13            1.44e+003    1000       
   Soil      40.7            2.88e+003    1000       
   Sediment  53              1.3e+004     0          
     Persistence Time: 1.54e+003 hr




                    

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