ChemSpider 2D Image | 1-Isopropyl-4-methylenebicyclo[3.1.0]hex-3-yl acetate | C12H18O2

1-Isopropyl-4-methylenebicyclo[3.1.0]hex-3-yl acetate

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID85073

More details:






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

1-Isopropyl-4-methylenbicyclo[3.1.0]hex-3-yl-acetat [German] [ACD/IUPAC Name]
1-Isopropyl-4-methylenebicyclo[3.1.0]hex-3-yl acetate [ACD/IUPAC Name]
Acétate de 1-isopropyl-4-méthylènebicyclo[3.1.0]hex-3-yle [French] [ACD/IUPAC Name]
Bicyclo(3.1.0)hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate
Bicyclo[3.1.0]hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate [ACD/Index Name]
1-ISOPROPYL-4-METHYLIDENEBICYCLO[3.1.0]HEXAN-3-YL ACETATE
Bicyclo[3.1.0]hexan-3-ol,4-methylene-1-(1-methylethyl)-, 3-acetate

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1224 (estimated with error: 47) NIST Spectra mainlib_8474
      1263 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C=>5C/min =>220C (5min) =>3C/min =>245C(5min); CAS no: 3536547; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Khan, M.; Verma, S.C.; Srivastava, S.K.; Shawl, A.S.; Syamsundar, K.V.; Khanuja, S.P.S.; Kumar, T., Essential oil composition of Taxus wallichiana Zucc. from the Northern Himalayan region of India, Flavour Fragr. J., 21, 2006, 772-775.) NIST Spectra nist ri
      1287 (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: 5 K/min; Start T: 60 C; End T: 220 C; End time: 3 min; CAS no: 3536547; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Srivastava, A.K.; Srivastava, S.K.; Syamsundar, K.V., Volatile composition of Curcuma angustifolia Roxb. rhizome from central and southern India, Flavour Fragr. J., 21, 2006, 423-426.) NIST Spectra nist ri
      1285 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 60C=>5C/min=>220C(5min) =>3C/min =>245C(5min); CAS no: 3536547; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Dwivedi, S.; Khan, M.; Srivastava, S.K.; Syamasunnder, K.V.; Srivastava, A., Essential oil composition of different accessions of Mentha * piperita L. grown on the northern plains of India, Flavour Fragr. J., 19, 2004, 437-440.) NIST Spectra nist ri
      1289 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 3536547; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Jain, N.; Ahmad, A.; Syamasundar, K.V.; Aggarwal, K.K., Essential oil composition of Curcuma longa L. cv. Roma from the plains of northern India, Flavour Fragr. J., 17, 2002, 99-102.) NIST Spectra nist ri
      1276 (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: 180 C; End time: 1 min; Start time: 10 min; CAS no: 3536547; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Jantan, I.; Ahmad, A.S.; Ahmad, A.R.; Ali, N.A.M.; Ayop, N., Chemical composition of some citrus oils from Malaysia, J. Essent. Oil Res., 8, 1996, 627-632.) NIST Spectra nist ri
      1298 (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: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 3536547; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Amparo Blazquez, M.; Perez, I.; Boira, H., Essential oil analysis of Teucrium libanitis and T. turredanum by GC and GC-MS, Flavour Fragr. J., 18, 2003, 497-501.) NIST Spectra nist ri
      1302 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 210 C; End time: 120 min; Start time: 2 min; CAS no: 3536547; Active phase: DB-5; Data type: Kovats RI; Authors: Loayza, I.; Abujder, D.; Aranda, R.; Jakupovic, J.; Collin, G.; Deslauriers, H.; Jean, F.-I., Essential oils of Baccharis salicifolia, B. latifolia and B. dracunculifolia, Phytochemistry, 38(2), 1995, 381-389.) NIST Spectra nist ri
      1665 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 14 min; CAS no: 3536547; Active phase: BP-20; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Khan, M.; Verma, S.C.; Srivastava, S.K.; Shawl, A.S.; Syamsundar, K.V.; Khanuja, S.P.S.; Kumar, T., Essential oil composition of Taxus wallichiana Zucc. from the Northern Himalayan region of India, Flavour Fragr. J., 21, 2006, 772-775.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1287 (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: 250 C; Start time: 3 min; CAS no: 3536547; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cegiela-Carlioz, P.; Bessiere, J.-M.; David, B.; Mariotte, A.-M.; Gibbons, S.; Dijoux-Franca, M.-G., Modulation of multi-drug resistance (MDR) in Staphylococcus aureus by Osha (Ligusticum porteri L., Apiaceae) essential oil compounds, Flavour Fragr. J., 20, 2005, 671-675.) NIST Spectra nist ri
      1289 (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: 3536547; 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
      1277 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C=>3C/min=>175C=>15C=>240C(10min); CAS no: 3536547; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: da Silva, J.A.; Figueiredo, A.C.; Barroso, J.G.; Pedro, L.G.; Gomes, M.A.; Fontinha, S.S.; Scheffer, J.J.C., Composition of the essential oil of Melanoselinum decipiens (Schrad. & Wendl.) Hoffm., an endemic species of the Madeira and Azores archipelagos, Flavour Fragr. J., 13, 1998, 90-92.) NIST Spectra nist ri
      1262 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 3536547; Active phase: SE-30+Igepal; Data type: Normal alkane RI; Authors: Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.), in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3536547; 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.) NIST Spectra nist ri
      1298 (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: 7 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 1 min; CAS no: 3536547; Active phase: HP-5MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zouari, S.; Zouari, N.; Fakhfakh, N.; Bougatel, A.; Ayadi, M.A.; Neffati, M., Chemical composition and biological activities of a new essential oil chemotype of Tunisian Artemisia herba alba Asso, J. Medicinal Plants Res., 4(10), 2010, 871-880.) NIST Spectra nist ri
      1292 (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: 3536547; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sefidkon, F.; Jamzad, Z., Chemical composition of the essential oil of Gontscharovia popovii from Iran, Flavour Fragr. J., 21, 2006, 619-621.) NIST Spectra nist ri
      1291 (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: 3536547; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432., 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: 3536547; 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: 60 m; Column type: Capillary; Heat rate: 4.3 K/min; Start T: 60 C; End T: 285 C; CAS no: 3536547; Active phase: DB-5; Carrier gas: Hydrogen or helium (He2 wrote in original paper); Phase thickness: 0.30 um; Data type: Normal alkane RI; Authors: Simic, N.; Andjelkovic, S.; Palic, R.; Vajs, V.; Milosavljevic, S., Volatile constituents of Achillea serbica Nym., Flavour Fragr. J., 15, 2000, 141-143.) NIST Spectra nist ri
      1288 (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: 230 C; End time: 4 min; Start time: 2 min; CAS no: 3536547; Active phase: PE-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Singh, A.K.; Raina, V.K.; Naqvi, A.A.; Patra, N.K.; Kumar, B.; Ram, P.; Khanuja, S.P.S., Essential oil composition and chemoarrays of menthol mint (Mentha arvensis L. f. piperascens Malinvaud ex. Holmes) cultivars, Flavour Fragr. J., 20, 2005, 302-305.) NIST Spectra nist ri
      1295 (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(5min) => 2C/min => 250C(15min) =>10C/min =>270C; CAS no: 3536547; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Apostolides Arnold, N.; Piozzi, F., Chemical composition of the essential oil of Salvia multicaulis Vahl. var. simplicifolia Boiss. growing wild in Lebanon, J. Chromatogr. A, 1052, 2004, 237-240.) NIST Spectra nist ri
      1293 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; End time: 10 min; Start time: 2 min; CAS no: 3536547; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Juteau, F.; Jerkovic, I.; Masotti, V.; Milos, M.; Mastelic, J.; Bessiere, J.-M.; Viano, J., Composition and antimicrobial activity of the essential oil of Artemisia absinthium from Croatia and France, Planta Medica, 69, 2003, 158-161.) NIST Spectra nist ri
      1658 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 0C/min -> 220 0C (10 min) ^ 1 0C/min -> 240 0C (20 min); CAS no: 3536547; Active phase: HP Innowax FSP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wedge, D.E.; Klun, J.A.; Tabanca, N.; Demirci, B.; Ozek, T.; Baser, K.H.C.; Liu, Z.; Zhang, S.; Cantrell, C.L.; Zhang, J., Bioactivity-guided fractionation and GC/MS fingerprinting of Amgelica sinensis and Angelica archangelica root components for antifungal and mosquito deterrent activity, J. Agric. Food Chem., 57(2), 2009, 464-470., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 3536547; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goren, N.; Demirci, B.; Baser, K.H.C., Composition of the essential oils of Tanacetum spp. from Turkey, Flavour Fragr. J., 16, 2001, 191-194., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 3536547; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suleimenov Y.M.; Atazhanova G.A.; Ozek T.; Demirci B.; Kulyyasov A.T.; Adekenov S.M.; Baser K.H.C., Essential oil composition of three species of Achillea from Kazakhstan, Chem. Nat. Compd. (Engl. Transl.), 37, 2006, 447-450, In original 381-384., 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: 3536547; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 18, 2003, 116-121., 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: 3536547; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Demirci, F.; Donmez, A.A.; Franz, G.; Paper, D.H.; Baser, K.H.C., Effects of Salvia essential oils on the chorioallantoic membrane (CAM) assay, Pharm. Biol., 43(8), 2005, 666-671., 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: 3536547; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Husnu Can Baser, K.; Demirci, B.; Femirci, F.; Kocak, S.; Akinci, C.; Malyer, H.; Guleryuz, G., Composition and antimicrobial activity of the essential oil of Achellea multifida, Planta Medica, 68, 2002, 941-943., 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: 3536547; Active phase: Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tunalier, Z.; Kirimer, N.; Baser, K.H.C., The composition of essential oils from various parts of Juniperus foetidissima, Chem. Nat. Compd. (Engl. Transl.), 38(1), 2002, 43-47, In original 35-38., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; CAS no: 3536547; Active phase: HP-Innowax; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Senatore, F.; Apostolides Arnold, N.; Piozzi, F., Chemical composition of the essential oil of Salvia multicaulis Vahl. var. simplicifolia Boiss. growing wild in Lebanon, J. Chromatogr. A, 1052, 2004, 237-240., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 3536547; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora, in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385.) NIST Spectra nist ri
      1617 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; End time: 10 min; Start time: 4 min; CAS no: 3536547; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Juteau, F.; Jerkovic, I.; Masotti, V.; Milos, M.; Mastelic, J.; Bessiere, J.-M.; Viano, J., Composition and antimicrobial activity of the essential oil of Artemisia absinthium from Croatia and France, Planta Medica, 69, 2003, 158-161.) NIST Spectra nist ri
      1651 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 180 C; Start time: 5 min; CAS no: 3536547; Active phase: BP-20; Data type: Normal alkane RI; Authors: MacLeod, A.J.; Snyder, C.H., Volatile components of two cultivars of mango from Florida, J. Agric. Food Chem., 33, 1985, 380-384., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 3536547; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.), in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 3536547; 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.) NIST Spectra nist ri
      1643 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 3536547; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.), in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418.) NIST Spectra nist ri
    • Retention Index (Linear):

      1301 (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: 5 K/min; Start T: 60 C; End T: 220 C; End time: 13 min; CAS no: 3536547; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Raina, V.K.; Kumar, A.; Srivastava, S.K.; Syamsundar, K.V.; Kahol, A.P., Essential oil composition of 'kewda' (Pandanus odoratissimus) from India, Flavour Fragr. J., 19, 2004, 434-436.) NIST Spectra nist ri
      1266 (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: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 3536547; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Sumathykutty, M.A.; Rao, J.M.; Padmakumari, K.P.; Narayanan, C.S., Essential oil constituents of some Piper species, Flavour Fragr. J., 14, 1999, 279-282.) 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: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 3536547; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kundakovic, T.; Fokialakis, N.; Kovacevic, N.; Chinou, I., Essential oil composition of Achillea lingulata and A. umbellata, Flavour Fragr. J., 22, 2007, 184-187.) NIST Spectra nist ri
      1262 (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: 3536547; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Senatore, F.; Napolitano, F.; Arnold, N.A.; Bruno, M.; Herz, W., Composition and antimicrobial activity of the essential oil of Achillea falcata L. (Asteraceae), Flavour Fragr. J., 20, 2005, 291-294.) NIST Spectra nist ri
      1660 (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: 280 C; CAS no: 3536547; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kundakovic, T.; Fokialakis, N.; Kovacevic, N.; Chinou, I., Essential oil composition of Achillea lingulata and A. umbellata, Flavour Fragr. J., 22, 2007, 184-187.) NIST Spectra nist ri
      1615 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; End time: 10 min; Start time: 4 min; CAS no: 3536547; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Jerkovic, I.; Mastelic, J.; Milos, M.; Juteau, F.; Masotti, V.; Viano, J., Chemical variability of Artemisia vulgaris L. essential oils originated from the Mediterranean area of France and Croatia, Flavour Fragr. J., 18, 2003, 436-440.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 230.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 84.2±9.0 °C
Index of Refraction: 1.489
Molar Refractivity: 54.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.73
ACD/KOC (pH 5.5): 1597.54
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.73
ACD/KOC (pH 7.4): 1597.54
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 32.2±5.0 dyne/cm
Molar Volume: 190.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0874  (Modified Grain method)
    Subcooled liquid VP: 0.102 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):  13.2
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -1.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6453
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5728
   Biowin6 (MITI Non-Linear Model):   0.4980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0390
 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):  13.6 Pa (0.102 mm Hg)
  Log Koa (Koawin est  ): 5.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  2.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-006 
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  1.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5766 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.229 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  569.2
      Log Koc:  2.755 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.500 (BCF = 316.5)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000384 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.548  hours
    Half-Life from Model Lake :      155.6  hours   (6.482 days)

 Removal In Wastewater Treatment:
    Total removal:              45.15  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    35.56  percent
    Total to Air:                9.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.259           3.73         1000       
   Water     10.4            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.55            8.1e+003     0          
     Persistence Time: 975 hr




                    

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