ChemSpider 2D Image | 4,10,11,11-Tetramethyltricyclo[5.3.1.0~1,5~]undec-4-ene | C15H24

4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undec-4-ene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID90221

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

3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl- [ACD/Index Name]
4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undec-4-en [German] [ACD/IUPAC Name]
4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undec-4-ene [ACD/IUPAC Name]
4,10,11,11-Tétraméthyltricyclo[5.3.1.01,5]undéc-4-ène [French] [ACD/IUPAC Name]
(-)-Cyperene
1,4,9,9-tetramethyl-2,4,5,6,7,8-hexahydro-3h-3a,7-methanoazulene
2387-78-2 [RN]
3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9, 9-tetramethyl-, [3aR- (3aα,4β,7α)]-
3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, (3aR-(3aα,4β,7α))-
3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, [3aR-(3aα,4β,7α)]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC147751 [DBID]
NSC241249 [DBID]
NSC270757 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1432 (estimated with error: 39) NIST Spectra mainlib_9207, replib_293027
      1409 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; Start time: 3 min; CAS no: 2387782; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Mevy, J.P.; Bessiere, J.M.; Rabier, J.; Dherbomez, M.; Ruzzier, M.; Millogo, J.; Viano, J., Composition and antimicrobial activities of the essential oil of Triumfetta rhomboidea Jacq., Flavour Fragr. J., 21, 2006, 80-83.) NIST Spectra nist ri
      1408 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 2387782; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Kovats RI; Authors: Ogunwande, I.A.; Olawore, N.O.; Adeleke, K.A.; Ekundayo, O.; Konig, W.A., Rare terpenoid esters from Hyparrhenia rufa (Nees) Stapf. growing wild in Nigeria, Flavour Fragr. J., 19, 2004, 239-243.) NIST Spectra nist ri
      1398 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 2387782; 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., 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: 3 K/min; Start T: 70 C; End T: 250 C; Start time: 5 min; CAS no: 2387782; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Siani, A.C.; Garrido, I.S.; Monteiro, S.S.; Carvalho, E.S.; Ramos, M.F.S., Protium icicariba as a source of volatile essences, Biochem. Syst. Ecol., 32, 2004, 477-489.) NIST Spectra nist ri
      1399 (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: 2387782; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Maia, J.G.S.; Andrade, E.H.A.; da Silva, A.C.M.; Oliveira, J.; Carreira, L.M.M.; Araujo, J.S., Leaf volatile oils from four Brazilian Xylopia species, Flavour Fragr. J., 20, 2005, 474-477., 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: 2387782; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Palmeira, S.F., Jr.; Moura, F.S.; Alves, V.L.; de Oliveira, F.M.; Bento, E.S.; Conserva, L.M.; Andrade, E.H.A., Neutral components from hexane extracts of Croton sellowii, Flavour Fragr. J., 19, 2004, 69-71.) NIST Spectra nist ri
      1397 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 C ^ 4K/min -> 200 C ^ 10 K/min -> 280 C; CAS no: 2387782; Active phase: AT-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Khouri, N.; Usubillaga, A.; Rojas, L.B.; Galarraga, F., The essential oil of Espeletia weddellii Sch. Bip. ex Wedd., Flavour Fragr. J., 15, 2000, 263-265.) NIST Spectra nist ri
      1562 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 132 C; CAS no: 2387782; 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):

      1399 (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(10min) =>3C/min =>200C =>2C/min =>220C; CAS no: 2387782; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moronkola, D.O.; Ogunwande, I.A.; Walker, T.M.; Setzer, W.N.; Oyewole, I.O., Identification of the main volatile compounds in the leaf and flower of Tithonia diversifolia (Hemsl) Gray, J. Nat. Med., 61, 2007, 63-66., 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: 2387782; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ristic, M.; Krivokuca-Dokic, D.; Radanovic, D.; Nastovski, T., Etarsko ulje Arnica montata i Arnica chamissonis, Hem. Ind., 61(5), 2007, 272-277., 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: 40 C; End T: 260 C; End time: 20 min; Start time: 5 min; CAS no: 2387782; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Apostolides Arnold, N.; Bruno, M., Volatile components of Centaurea eryngioides Lam. and Centaurea liberica Trev. var. hermonis Boiss. Lam., two Asteraceae growing wild in Lebanon, Nat. Prod. Res., 19(8), 2005, 749-754., 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: 2387782; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.; Carreira, L.M.M.; Maia, J.G.S., Essential oils from three Myrcia species, Flavour Fragr. J., 18, 2003, 421-424., 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: 2387782; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.; Maia, J.G.S.; Luz, A.I.R.; da Silva, J.D., Chemical variation in the essential oils of Hyptis crenata Pohl ex Benth., Flavour Fragr. J., 17, 2002, 5-8., 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: 40 C; End T: 220 C; End time: 3 min; CAS no: 2387782; Active phase: CP Sil 5 CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hymete, A.; Rohloff, J.; Iversen, T.-H., Essential oil from seeds and husks of Aframomum corrorima from Ethiopia, Flavour Fragr. J., 21, 2006, 642-644., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; CAS no: 2387782; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shahmir, F.; Ahmadi, L.; Mirza, M.; Korori, S.A.A., Secretory elements of needles and berries of Juniperus communis L. ssp. communis and its volatile constituents, Flavour Fragr. J., 18, 2003, 425-428.) NIST Spectra nist ri
      1379 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C =>4C/min =>180C =>10C/min => 250C; CAS no: 2387782; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: de Lima, M.G.A.; Maia, I.C.C.; de Sousa, M.D.; de Morais, S.M.; Freitas, S.M., Effect of stalk and leaf extracts from euphorbiaceae species on Aedes aegypti (Diptera, culicidae) larvae, Rev. Inst. Med. trop. S. Paulo, 48(4), 2006, 211-214.) NIST Spectra nist ri
      1393 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 7 min; CAS no: 2387782; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Duarte, M.C.T.; Figueira, G.M.; Sartoratto, A.; Rehder, V.L.G.; Delarmelina, C., Anti-Candida activity of Brazilian medicinal plants, J. Ethnopharmacol., 97, 2005, 305-311., 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: 40 C; End T: 260 C; CAS no: 2387782; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ristic, M.; Krivokuca-Dokic, D.; Radanovic, D.; Nastovski, T., Etarsko ulje Arnica montata i Arnica chamissonis, Hem. Ind., 61(5), 2007, 272-277., 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: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 2387782; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Agnaniet, H.; Menut, C.; Bessiere, J.-M., Aromatic plants of tropical central Africa. Part XLIX: chemical composition of essential oils of the leaf and rhizome of Aframomum giganteum K. Schum from Gabon, Flavour Fragr. J., 19, 2004, 205-209.) NIST Spectra nist ri
      1398 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 110 0C ^ 2 0C/min -> 160 0C ^ 5 0C/min -> 290 0C (5 min); CAS no: 2387782; Active phase: SE-54; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Souza, M.A.A.; Souza, S.R.; Veiga, V.F., Jr.; Cortez, J.K.P.C.; Leal, R. de.S.; Dantas, T.N.C.; Maciel, M.A.M., Composicao quimica do oleo fixo de Croton cajucara e determinacao das suas propridades fungicidas, Braz. J. Pharmacognosy, 16, 2006, 599-610., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; CAS no: 2387782; Active phase: SE-54; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Souza, M.A.A.; Souza, S.R.; Veiga, V.F., Jr.; Cortez, J.K.P.C.; Leal, R. de.S.; Dantas, T.N.C.; Maciel, M.A.M., Composicao quimica do oleo fixo de Croton cajucara e determinacao das suas propridades fungicidas, Braz. J. Pharmacognosy, 16, 2006, 599-610., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 2387782; Active phase: SE-30; Data type: Normal alkane RI; Authors: Ramaswami, S.K.; Briscese, P.; Gargiullo, R.J.; von Geldern, T., Sesquiterpene hydrocarbons: from mass confusion to orderly line-up, in Flavors and Fragrances: A World Perspective, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Proceedings of the 10th International Congress of Essential Oils, Fragrances, and Flavors, Washington, DC, 1986, 951-959., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 2387782; Active phase: SE-30; Data type: Normal alkane RI; Authors: Ramaswami, S.K.; Briscese, P.; Gargiullo, R.J.; von Geldern, T., Sesquiterpene hydrocarbons: from mass confusion to orderly line-up, in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 951-980., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2387782; 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: 2387782; 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
      1387 (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: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 2387782; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fekam Boyom, F.; Ngouana, V.; Amvam Zollo, P.H.; Menut, C.; Bessiere, J.M.; Gut, J.; Rosenthal, P.J., Composition and anti-plasmodial activities of essential oils from some Cameroonian medicinal plants, Phytochemistry, 64, 2003, 1269-1275.) NIST Spectra nist ri
      1394 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>4C/min => 180C =>10C/min => 250C; CAS no: 2387782; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Bezerra, M.Z.B.; Andrade-Neto, M.; de Freitas, R.M., The essential oil of Porophyllum ruderale Cass (Asteraceae), J. Essent. Oil Res., 14(1), 2002, 14-15., 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: 35 C; End T: 220 C; End time: 40 min; CAS no: 2387782; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: El-Massry, K.F.; El-Ghorab, A.H.; Shaaban, H.A.; Shibamoto, T., Chemical compositions and antioxidant/antimicrobial activities of various samples prepared from Schinus terebinthifolius leaves cultivated in Egipt, J. Agric. Food Chem., 57(12), 2009, 5265-5270.) NIST Spectra nist ri
      1402 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 2387782; Active phase: OV-101; Data type: Normal alkane RI; Authors: Boyom, F.F.; Keumedjio, F.; Dongmo, P.M.J.; Ngadjui, B.T.; Zollo, A.; Menut, C.; Bessiere, J.M., Essential oils from Croton zambesicus Muell. Arg. growing in Cameroon, Flavour Fragr. J., 17, 2002, 215-217.) NIST Spectra nist ri
      1416 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 25 min; Start time: 5 min; CAS no: 2387782; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Meccia, G.; Rojas, L.B.; Rosquete, C.; Feliciano, A.S., Essential oil of Croton ovalifolius Vahl from Venezuela, Flavour Fragr. J., 15, 2000, 144-146.) NIST Spectra nist ri
      1397 (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: 40 C; End T: 240 C; CAS no: 2387782; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sefidkon, F.; Jamzad, Z., Chemical composition of the essential oil of three Iranian Satureja species (S. mutica, S. macrantha and S. intermedia), Food Chem., 91, 2005, 1-4., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; CAS no: 2387782; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sefidkon, F.; Mirza, M., Chemical composition of the essential oils of two Salvia species from Iran, Salvia virgata Jacq. and Salvia syriaca L., Flavour Fragr. J., 14, 1999, 45-46.) NIST Spectra nist ri
      1407 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2387782; Active phase: OV-101; Data type: Normal alkane RI; Authors: Menut, C.; Lamaty, G.; Bessiere, J.M.; Ayedoun, M.A.; Setondji, J.; Samate, D.; Nacro, M., Aromatic Plants from Tropical West Africa. II. Volatile Constituents of Daniella oliveri (Rolfe) Hutch & Dalz. from Benin and Burkina Faso, J. Essent. Oil Res., 6, 1994, 647-649.) NIST Spectra nist ri
      1403.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 210 C; Start time: 2 min; CAS no: 2387782; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Mahmout, Y.; Bessiere, J.-M.; Dolmazon, R., Composition of the essential oil from Kylligna erecta S., J. Agric. Food Chem., 41, 1993, 277-279.) NIST Spectra nist ri
      1412 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ m6 0C/min -> 140 0C ^ 5 0C/min -> 160 0C (1 min) ^ 10 0C/min -> 200 0C; CAS no: 2387782; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Courtois, E.A.; Paine, C.E.; Blandinieres, P.-A.; Stien, D.; Bessiere, J.-M.; Houel, E.; Baraloto, C.; Chave, J., Diversity of the volatile organic compounds emitted by 55 species of tropical trees: a survey in French Guiana, J. Chem. Ecol., 35, 2009, 1349-1362.) NIST Spectra nist ri
      1420 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.35 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; End time: 40 min; CAS no: 2387782; Active phase: SPB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gauvin-Bialecki, A.; Marodon, C., Essential oil of Ayapana triplinervis from Reunion island: a good natural source of thymohydroquinone dimethyl ether, Biochem. Systematics Ecol., 36, 2009, 853-858.) NIST Spectra nist ri
      1408 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 2387782; Active phase: SPB-5; Data type: Normal alkane RI; Authors: Kilani, S.; Ledauphin, J.; Bouhlel, I.; Ben Sghaier, M.; Boubaker, J.; Skandrani, I.; Mosrati, R.; Ghedira, K.; Barillier, D.; Chekir-Ghedira, L., Comparative study of Cyperus rotundus essential oil by a modified GC/MS analysis method. Evaluation of its antioxidantt, cytotoxic, and apoptoic effects, Chem. Biodiversity, 5, 2008, 729-742.) NIST Spectra nist ri
      1409 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 2387782; Active phase: SPB-5; Data type: Normal alkane RI; Authors: Kilani, S.; Ledauphin, J.; Bouhlel, I.; Ben Sghaier, M.; Boubaker, J.; Skandrani, I.; Mosrati, R.; Ghedira, K.; Barillier, D.; Chekir-Ghedira, L., Comparative study of Cyperus rotundus essential oil by a modified GC/MS analysis method. Evaluation of its antioxidantt, cytotoxic, and apoptoic effects, Chem. Biodiversity, 5, 2008, 729-742.) NIST Spectra nist ri
      1410 (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: 3 K/min; Start T: 60 C; End T: 250 C; CAS no: 2387782; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bertrand, C.; Comte, G.; Piola, F., Solid-phase microextraction of volatile compounds from flowers of two Brunfelsia species, Biochem. Syst. Ecol., 34, 2006, 371-375.) NIST Spectra nist ri
      1400 (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: 60 C; End T: 260 C; End time: 13 min; Start time: 2 min; CAS no: 2387782; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yayli, N.; Yasar, A.; Gulec, C.; Usta, A.; Kolayli, S.; Coskuncelebi, K.; Karaoglu, S., Composition and antimicrobial activity of essential oils from Centaurea sessilis and Centaurea armena, Phytochemistry, 66, 2005, 1741-1745.) NIST Spectra nist ri
      1391 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 75 C; End T: 220 C; Start time: 4 min; CAS no: 2387782; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Priestap, H.A.; van Baren, C.M.; Lira, P.D.L.; Coussio, J.D.; Bandoni, A.L., Volatile constituents of Aristolochia argentina, Phytochemistry, 63, 2003, 221-225.) NIST Spectra nist ri
      1395 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 2387782; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Mahmout, Y.; Bessiere, J.-M.; Dolmazon, R., Constituents of the essential oil of Cyperus maculatus Boeck, J. Essent. Oil Res., 14(4), 2002, 263-265.) NIST Spectra nist ri
      1386 (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: 2387782; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Aparicio, R.; Romero, M.; Rojas, L.B.; Khouri, N.; Usubillaga, A., Composition of the essential oil of four species of Ruilopezia from the Venezuelan Andes, Flavour Fragr. J., 16, 2001, 172-174.) NIST Spectra nist ri
      1388 (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: 40 C; End T: 250 C; End time: 60 min; Start time: 5 min; CAS no: 2387782; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Porta, G.D.; Porcedda, S.; Marongiu, B.; Reverchon, E., Isolation of eucalyptus oil by supercritical fluid extraction, Flavour Fragr. J., 14, 1999, 214-218.) NIST Spectra nist ri
      1385 (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: 3 K/min; Start T: 60 C; End T: 250 C; CAS no: 2387782; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Abreu, P.M.; Noronha, R.G., Volatile constituents of the rhizomes of Aframomum alboviolaceum (Ridley) K. Schum. from Guinea-Bissau, Flavour Fragr. J., 12, 1997, 79-83.) NIST Spectra nist ri
      1523 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; End time: 2 min; Start time: 1 min; CAS no: 2387782; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hymete, A.; Rohloff, J.; Iversen, T.-H.; Kjosen, H., Volatile constituents of the roots of Echinops kebericho Mesfin, Flavour Fragr. J., 22, 2007, 35-38.) NIST Spectra nist ri
      1540 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 2387782; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser K.H.C.; Ozek G.; Ozek T.; Duran A., Composition of the essential oil of Centaurea huber-morathii Wagenitz isolated from seeds by microdistillation, Flavour Fragr. J., 21, 2006, 568-570.) NIST Spectra nist ri
      1525 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3.3 K/min; Start T: 60 C; End T: 220 C; End time: 3 min; Start time: 7 min; CAS no: 2387782; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hymete, A.; Rohloff, J.; Iversen, T.-H., Essential oil from seeds and husks of Aframomum corrorima from Ethiopia, Flavour Fragr. J., 21, 2006, 642-644.) NIST Spectra nist ri
      1514 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 40 min; CAS no: 2387782; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Gauvin, A.; Ravaomanarivo, H.; Smadja, J., Comparative analysis by gas chromatography?mass spectrometry of the essential oils from bark and leaves of Cedrelopsis grevei Baill, an aromatic and medicinal plant from Madagascar, J. Chromatogr. A, 1029, 2004, 279-282.) NIST Spectra nist ri
      1529 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; CAS no: 2387782; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Miyazawa, M.; Yamafuji, C.; Kurose, K.; Ishikawa, Y., Volatile components of the rhizomes of Cirsium japonicum DC, Flavour Fragr. J., 18, 2003, 15-17.) NIST Spectra nist ri
      1532 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 250 C; CAS no: 2387782; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Abreu, P.M.; Noronha, R.G., Volatile constituents of the rhizomes of Aframomum alboviolaceum (Ridley) K. Schum. from Guinea-Bissau, Flavour Fragr. J., 12, 1997, 79-83.) NIST Spectra nist ri
      1535 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 2387782; Active phase: Supelcowax-10; Carrier gas: He; Data type: Normal alkane RI; Authors: Ramaswami, S.K.; Briscese, P.; Gargiullo, R.J.; von Geldern, T., Sesquiterpene hydrocarbons: from mass confusion to orderly line-up, in Flavors and Fragrances: A World Perspective, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Proceedings of the 10th International Congress of Essential Oils, Fragrances, and Flavors, Washington, DC, 1986, 951-959., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 2387782; Active phase: Supelcowax-10; Data type: Normal alkane RI; Authors: Ramaswami, S.K.; Briscese, P.; Gargiullo, R.J.; von Geldern, T., Sesquiterpene hydrocarbons: from mass confusion to orderly line-up, in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 951-980.) NIST Spectra nist ri
    • Retention Index (Linear):

      1390 (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: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 2387782; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 54, 2006, 4780-4789.) NIST Spectra nist ri
      1404 (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: 2387782; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boti J.B.; Koukoua G.; N'Guessan T.Y.; Muselli A.; Bernardini A.F.; Casanova J., Composition of the leaf, stem bark and root bark oils of Isolona cooperi investigated by GC (retention index), GC-MS and C-13-NMR spectroscopy, Phytochem. Anal., 16(5), 2005, 357-363.) NIST Spectra nist ri
      1401 (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: 2387782; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karioti, A.; Hadjipavlou-Litina, D.; Mensah, M.L.K.; Fleischer, T.C.; Skaltsa, H., Composition and antioxidant activity of the essential oils of Xylopia aethiopica (Dun) A. Rich. (Annonaceae) leaves, stem bark, root bark, and fresh and dried fruits, growing in Ghana, J. Agric. Food Chem., 52, 2004, 8094-8098., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 45 min; CAS no: 2387782; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Tomi, F.; Bernardini, A.-F.; Casanova, J., Composition and chemical variability of the bark oil of Cedrelopsis grevei H. Baillon from Madagascar, Flavour Fragr. J., 18, 2003, 532-538.) NIST Spectra nist ri
      1392 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; End time: 10 min; Start time: 10 min; CAS no: 2387782; Active phase: DB-1; Carrier gas: N2; Data type: Linear RI; Authors: bin Jantan, I.; bin Ahmad, F., Chemical constituents of the essential oils of Goniothalamus malayanus Hook. f. and Thoms., Flavour Fragr. J., 17, 2002, 372-374.) NIST Spectra nist ri
      1403 (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(2min) =>4C/min =>220C=>20C/min =>280C; CAS no: 2387782; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Andrade, M.S.; Sampaio, T.S.; Nogueira, P.C.L.; Ribeiro, A.S.; Bittrich, V.; Amaral, M.C.E., Volatile compounds of the leaves, flowers and fruits of Kielmeyera rugosa Choisy (Clusiaceae), Flavour Fragr. J., 22, 2007, 49-52.) NIST Spectra nist ri
      1399 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C=>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 2387782; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R., Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods, Food Chem., 91, 2005, 621-632., 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: 50 C; End T: 250 C; CAS no: 2387782; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Simoniatto, E.; Bonani, V.F.L.; Morel, A.F.; Poppi, N.R.; Raposo, J.L., Jr.; Stuker, C.Z.; Peruzzo, G.M.; Peres, M.T.L.P.; Hess, S.C., Chemical composition and evaluation of antibacterial and antioxidant activities of the essential oil of Croton urucurana Baillon (Euphorbiaceae) stem bark, J. Braz. Chem., 18(5), 2007, 879-885., 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: 2387782; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T., A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae), Phytochemistry, 57, 2001, 235-244.) NIST Spectra nist ri
      1406.3 (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: 2387782; 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
      1398 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 2387782; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 54, 2006, 4780-4789., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 75 C; End T: 210 C; End time: 1 min; Start time: 10 min; CAS no: 2387782; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: bin Ahmad, F.; bin Jantan, I., Chemical constituents of the essential oils of Goniothalamus uvariodes King, Flavour Fragr. J., 18, 2003, 128-130., 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: 260 C; CAS no: 2387782; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Kamalinejad, M.; Nasiri, A., Composition of the essential oil of Salvia mirzayanii Rech. f. & Esfand from Iran, Flavour Fragr. J., 17, 2002, 465-467.) NIST Spectra nist ri
      1402 (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: 2387782; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Block, S.; Flamini, G.; Brkic, D.; Morelli, I.; Quetin-Leclercq, J., Analysis of the essential oil from leaves of Croton zambesicus Muell. Arg. growing in Benin, Flavour Fragr. J., 21, 2006, 222-224.) NIST Spectra nist ri
      1400 (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: 300 C; CAS no: 2387782; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Silva-Brandao, K.L.; Solferini, V.N.; Trigo, J.R., Chemical and phylogenetic relationships among Aristolochia L. (Aristolochiaceae) from southeastern Brazil, Biochem. Syst. Ecol., 34, 2006, 291-302.) NIST Spectra nist ri
      1527 (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: 2387782; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boti J.B.; Koukoua G.; N'Guessan T.Y.; Muselli A.; Bernardini A.F.; Casanova J., Composition of the leaf, stem bark and root bark oils of Isolona cooperi investigated by GC (retention index), GC-MS and C-13-NMR spectroscopy, Phytochem. Anal., 16(5), 2005, 357-363.) NIST Spectra nist ri
      1520 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 45 min; CAS no: 2387782; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Tomi, F.; Bernardini, A.-F.; Casanova, J., Composition and chemical variability of the bark oil of Cedrelopsis grevei H. Baillon from Madagascar, Flavour Fragr. J., 18, 2003, 532-538.) 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: 268.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.7±0.8 kJ/mol
Flash Point: 103.8±13.0 °C
Index of Refraction: 1.515
Molar Refractivity: 64.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 17042.08
ACD/KOC (pH 5.5): 37197.25
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 17042.08
ACD/KOC (pH 7.4): 37197.25
Polar Surface Area: 0 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 32.0±5.0 dyne/cm
Molar Volume: 214.8±5.0 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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0445  (Modified Grain method)
    Subcooled liquid VP: 0.0768 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):  0.05876
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  1.093  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2819
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3578
   Biowin6 (MITI Non-Linear Model):   0.2336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5851
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.2417
     BioHC Half-Life (days)     : 1744.7412

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.2 Pa (0.0768 mm Hg)
  Log Koa (Koawin est  ): 5.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-007 
       Octanol/air (Koa) model:  3.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-005 
       Mackay model           :  2.34E-005 
       Octanol/air (Koa) model:  2.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0843 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 1.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.213E+004
      Log Koc:  4.345 

 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 = 4.085 (BCF = 1.217e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.303 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.465  hours
    Half-Life from Model Lake :      136.1  hours   (5.673 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.37  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    66.56  percent
    Total to Air:               31.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0147          0.451        1000       
   Water     3.24            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  61.8            8.1e+003     0          
     Persistence Time: 2.06e+003 hr




                    

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