ChemSpider 2D Image | Salicylaldehyde | C7H6O2

Salicylaldehyde

  • Molecular FormulaC7H6O2
  • Average mass122.121 Da
  • Monoisotopic mass122.036781 Da
  • ChemSpider ID13863618

More details:



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

201-961-0 [EINECS]
2-Hydroxybenzaldehyd [German]
2-Hydroxybenzaldehyde [ACD/IUPAC Name]
Benzaldehyde, 2-hydroxy- [ACD/Index Name]
o-Formylphenol
Salicyl aldehyde
Salicylaldehyd [German] [ACD/IUPAC Name]
Salicylaldehyde [ACD/IUPAC Name] [Wiki]
Salicylaldéhyde [French] [ACD/IUPAC Name]
salicylic aldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03273_FLUKA [DBID]
84160_FLUKA [DBID]
AI3-02174 [DBID]
AIDS017916 [DBID]
AIDS-017916 [DBID]
BRN 0471388 [DBID]
c0337 [DBID]
C06202 [DBID]
CCRIS 7451 [DBID]
CHEBI:16008 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to straw coloured oily liquid with a pungent, bitter, almond-like odour Food and Agriculture Organization of the United Nations 2-Hydroxybenzaldehyde
      colourless to yellow oily liquid with a bitter almond odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong bases, strongreducing agents, strong acids, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 520 mg kg-1, SKN-RAT LD50 600 mg kg-1, IPR-MUS LD50 231 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A13833
      26-36/37 Alfa Aesar A13833
      26-36/37-60 Alfa Aesar A13833
      H302-H315-H319-H335 Alfa Aesar A13833
      Harmful and irritating. Possible irreversible damage risk Alfa Aesar A13833
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13833
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A13833
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13833
  • Gas Chromatography
    • Retention Index (Kovats):

      1203 (estimated with error: 89) NIST Spectra mainlib_228529, replib_156201
      1008 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 28 m; Column type: Capillary; Heat rate: 5.5 K/min; Start T: 50 C; End T: 270 C; Start time: 1 min; CAS no: 90028; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Thangadurai, D.; Anitha, S.; Pullaiah, T.; Reddy, P.N.; Ramachandraiah, O.S., Essential oil constituents and in vitro antimicrobial activity of Decalepis hamiltonii roots against foodborne pathogens, J. Agric. Food Chem., 50, 2002, 3147-3149.) NIST Spectra nist ri
      1003 (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: 250 C; End time: 5 min; Start time: 2 min; CAS no: 90028; Active phase: SSP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Nagarajan, S.; Rao, L.J.M.; Gurudutt, K.N., Chemical composition of the volatiles of Hemidesmus indicus R. Br., Flavour Fragr. J., 16, 2001, 212-214.) NIST Spectra nist ri
      1041.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 90028; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1047.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 90028; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      1062 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 90028; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXX. Separation and retention increments of chlorinated salicylaldehydes (2-hydroxybenzaldehydes ) on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 298, 1984, 101-114., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 90028; Active phase: SE-30; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382.) NIST Spectra nist ri
      1044 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 90028; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXX. Separation and retention increments of chlorinated salicylaldehydes (2-hydroxybenzaldehydes ) on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 298, 1984, 101-114.) NIST Spectra nist ri
      1074 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 90028; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXX. Separation and retention increments of chlorinated salicylaldehydes (2-hydroxybenzaldehydes ) on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 298, 1984, 101-114.) NIST Spectra nist ri
      1045 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 90028; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      1029 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 90028; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of Castanopsis flower, J. Agric. Food Chem., 27(4), 1979, 847-850.) NIST Spectra nist ri
      1031 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 90028; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of Castanopsis flower, J. Agric. Food Chem., 27(4), 1979, 847-850.) NIST Spectra nist ri
      1636 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 5 min; CAS no: 90028; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Nagarajan, S.; Rao, L.J.M.; Gurudutt, K.N., Chemical composition of the volatiles of Hemidesmus indicus R. Br., Flavour Fragr. J., 16, 2001, 212-214.) 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: 2 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 5 min; CAS no: 90028; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Nagarajan, S.; Rao, L.J.M.; Guirudutt, K.N., Chemical composition of the volatiles of Decalepis hamiltonii (Wight & Arn), Flavour Fragr. J., 16, 2001, 27-29.) NIST Spectra nist ri
      1699 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 90028; Active phase: OV-351; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXX. Separation and retention increments of chlorinated salicylaldehydes (2-hydroxybenzaldehydes ) on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 298, 1984, 101-114.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1062 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 90028; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, C.-J.; Yue, W.; Li, M.-J., Estimation of chromatographic retention index of chlorinated hydroxybenzaldehyde by correlation indexes, Chem. Ind. Engineering, 23(6), 2006, 486-490.) NIST Spectra nist ri
      1027 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 90028; 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
      1030.3 (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: 100 C; End T: 260 C; CAS no: 90028; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1012 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 90028; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1005 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 90028; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      1008 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 90028; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      1072 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 90028; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1047 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 90028; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1049 (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: 90028; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222., 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: 35 C; End T: 250 C; Start time: 5 min; CAS no: 90028; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fernando, L.N.; Grun, I.U., Headspace-SPME analysis of volatiles of the ridge gourd (Luffa acutangula) and bitter gourd (Momordica charantia) flowers, Flavour Fragr. J., 16, 2001, 289-293.) NIST Spectra nist ri
      1063 (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: 260 C; End time: 1 min; Start time: 7 min; CAS no: 90028; Active phase: ZP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fussel, U.; Dotterl, S.; Jurgens, A.; Aas, G., Inter- and intraspecific variation in floral scent in the genus Salix and its implication for pollination, J. Chem. Ecol., 33, 2007, 749-765.) NIST Spectra nist ri
      1040 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 90028; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Pavlovic, M.; Petrovic, S.; Ristic, M.; Maksimovic, Z.; Kovacevic, N., Essential oil of filipendula hexapetala, Chem. Natural Compounds, 43(2), 2007, 228-229.) NIST Spectra nist ri
      1045 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; CAS no: 90028; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Pavlovic, M.; Petrovic, S.; Ristic, M.; Maksimovic, Z.; Kovacevic, N., Essential oil of filipendula hexapetala, Chem. Natural Compounds, 43(2), 2007, 228-229.) NIST Spectra nist ri
      1041.3 (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: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 90028; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1048 (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: 270 C; End time: 5 min; Start time: 4 min; CAS no: 90028; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 90, 2005, 417-425.) NIST Spectra nist ri
      1041 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.249 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 300 C; CAS no: 90028; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Woerdenbag, H.J.; Windono, T.; Bos, R.; Riswan, S.; Quax, W.J., Composition of the essential oils of Kaempferia rotunda L. and Kaempferia angustifolia Roscoe rhizomes from Indonesia, Flavour Fragr. J., 19, 2004, 145-148.) NIST Spectra nist ri
      1054 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 90028; Active phase: Methyl phenyl siloxane (not specified); Data type: Normal alkane RI; Authors: Poligne, I.; Collignan, A.; Trystram, G., Effects of salting, drying, cooking, and smoking operations on volatile compound formation and collor patterns in pork, Food Eng. Physical Properties, 67(8), 2002, 2976-2986.) NIST Spectra nist ri
      1040.2 (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: 240 C; CAS no: 90028; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1011 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; Start time: 3 min; CAS no: 90028; Active phase: SE-54; Data type: Normal alkane RI; Authors: Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y., Analysis of volatile components in ox feces by capillary gas chromatography, Beijing Daxue Xuebao Ziran Kexueban, 34(6), 1998, 720-725.) NIST Spectra nist ri
      1013 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; CAS no: 90028; Active phase: SE-54; Data type: Normal alkane RI; Authors: Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y., Analysis of volatile components in ox feces by capillary gas chromatography, Beijing Daxue Xuebao Ziran Kexueban, 34(6), 1998, 720-725.) NIST Spectra nist ri
      1628 (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: 15 min; Start time: 4 min; CAS no: 90028; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Mastelic, J.; Jerkovic, I.; Mesic, M., Volatile constituents from flowers, leaves, bark and wood of Prunus mahaleb L., Flavour Fragr. J., 21, 2006, 306-313.) NIST Spectra nist ri
      1703 (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: 90028; 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: 90028; 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.) NIST Spectra nist ri
      1705 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 90028; 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
      1626.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 260 C; End time: 7 min; Start time: 3 min; CAS no: 90028; Active phase: EC-WAX; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raguso, R.A.; Levin, R.A.; Foose, S.E.; Holmberg, M.W.; McDade, L.A., Fragrance chemistry, nocturnal rhythms and pollination "syndromes" in Nicotiana, Phytochemistry, 63, 2003, 265-284.) NIST Spectra nist ri
      1653 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; 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: 3 min; CAS no: 90028; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C.; Fujimoto, Y., Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melon de olor fruit pulp (Sicana odorifera), J. Agric. Food Chem., 48, 2000, 6200-6204.) NIST Spectra nist ri
      1667 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; CAS no: 90028; Active phase: PEG-20M; Data type: Normal alkane RI; Authors: Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y., Analysis of volatile components in ox feces by capillary gas chromatography, Beijing Daxue Xuebao Ziran Kexueban, 34(6), 1998, 720-725.) NIST Spectra nist ri
      1669 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 90028; Active phase: PEG-20M; Data type: Normal alkane RI; Authors: Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y., Analysis of volatile components in ox feces by capillary gas chromatography, Beijing Daxue Xuebao Ziran Kexueban, 34(6), 1998, 720-725.) NIST Spectra nist ri
      1670 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 90028; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri
      1675 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 90028; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller's organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri
      1677 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 90028; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller's organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri
      1682 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 90028; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller's organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri
      1686 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 90028; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller's organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri
      1689 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 90028; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller's organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri
      1665 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; CAS no: 90028; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Normal alkane RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
    • Retention Index (Linear):

      1013 (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: 30 min; CAS no: 90028; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Muselli, A.; Rossi, P.-G.; Desjobert, J.-M.; Bernardini, A.-F.; Berti, L.; Costa, J., Chemical composition and antibacterial activity of Otanthus maritimus (L.) Hoffmanns. & Link essential oils from Corsica, Flavour Fragr. J., 22, 2007, 217-223.) NIST Spectra nist ri
      1011 (Program type: Ramp; Column cl... (show more) ass: 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: 280 C; End time: 60 min; Start time: 10 min; CAS no: 90028; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882.) NIST Spectra nist ri
      1026 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; Start time: 4 min; CAS no: 90028; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Kaiser, E.W.; Siegl, W.O., High resolution gas chromatographic determination of the atmospheric reactivity of engine-out hydrocarbon emissions from a spark-ignited engine, J. Hi. Res. Chromatogr., 17, 1994, 264-270.) NIST Spectra nist ri
      1024 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 20C(0.5min) =>60C=>4C/min=>250C; CAS no: 90028; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 40, 1992, 642-646.) NIST Spectra nist ri
      1021 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 90028; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXX. Separation and retention increments of chlorinated salicylaldehydes (2-hydroxybenzaldehydes ) on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 298, 1984, 101-114.) NIST Spectra nist ri
      1025 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 90028; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXX. Separation and retention increments of chlorinated salicylaldehydes (2-hydroxybenzaldehydes ) on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 298, 1984, 101-114.) NIST Spectra nist ri
      1031 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 90028; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXX. Separation and retention increments of chlorinated salicylaldehydes (2-hydroxybenzaldehydes ) on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 298, 1984, 101-114.) NIST Spectra nist ri
      1057 (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: 4 K/min; Start T: 40 C; End T: 260 C; End time: 10 min; Start time: 2 min; CAS no: 90028; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S., Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar), J. Agric. Food Chem., 55, 2007, 1427-1436.) NIST Spectra nist ri
      1049 (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: 4.3 K/min; Start T: 40 C; End T: 285 C; CAS no: 90028; Active phase: DB-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Radulovic, N.; Misic, M.; Aleksic, J.; Dokovic, D.; Palic, R.; Stojanovic, G., Antimicrobial synergism and antagonism of salicylaldehyde in Filipendula vulgaris essential oil, Fitoterapia, 78, 2007, 565-570.) NIST Spectra nist ri
      1041 (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: 40 C; End T: 280 C; CAS no: 90028; Active phase: PE-5; Carrier gas: He; Data type: Linear RI; Authors: Isidorov, V.A.; Vinogorova, V.T., GC-MS analysis of compounds extracted from buds of Populus balsamifera and Populus nigra, Z. Naturforsch. C:, 58, 2003, 355-360., 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; Start time: 5 min; CAS no: 90028; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Papandreou, V.; Magiatis, P.; Chinou, I.; Kalpoutzakis, E.; Skaltsounis, A.-L.; Tsarbopoulos, A., Volatiles with antimicrobial activity from the roots of Greek Paeonia taxa, J. Ethnopharmacol., 81, 2002, 101-104., 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: 250 C; End time: 20 min; Start time: 2 min; CAS no: 90028; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      1633 (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: 30 min; CAS no: 90028; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Muselli, A.; Rossi, P.-G.; Desjobert, J.-M.; Bernardini, A.-F.; Berti, L.; Costa, J., Chemical composition and antibacterial activity of Otanthus maritimus (L.) Hoffmanns. & Link essential oils from Corsica, Flavour Fragr. J., 22, 2007, 217-223.) NIST Spectra nist ri
      1663 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 90028; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 90028; Active phase: OV-351; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Bonvehi, J.S., Investigation of aromatic compounds in roasted cocoa powder, Eur. Food Res. Technol., 221, 2005, 19-29.) NIST Spectra nist ri
      1704 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 90028; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamiec, J.; Rossner, J.; Velisek, J.; Cejpek, K.; Savel, J., Minor Strecker degradation products of phenylalanine and phenylglycine, Eur. Food Res. Technol., 212, 2001, 135-140.) NIST Spectra nist ri
      1658 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 90028; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882.) NIST Spectra nist ri
      1680 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(8min) =>3C/min =>180C(5min) => 40C/min =>250C; CAS no: 90028; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bisio, A.; Ciarallo, G.; Romussi, G.; Fontana, N.; Mascolo, N.; Capasso, R.; Biscardi, D., Chemical Composition of Essential Oils from some Salvia species, Phytother. Res., 12, 1998, s117-s120.) NIST Spectra nist ri
      1674 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 90028; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 90028; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) NIST Spectra nist ri
      1701 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 20C(0.5min) =>60C=>4C/min=>250C; CAS no: 90028; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 40, 1992, 642-646.) NIST Spectra nist ri
      1652 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 90028; Active phase: OV-351; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXX. Separation and retention increments of chlorinated salicylaldehydes (2-hydroxybenzaldehydes ) on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 298, 1984, 101-114.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 193.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 76.7±0.0 °C
Index of Refraction: 1.618
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.27
ACD/KOC (pH 5.5): 196.87
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.67
ACD/KOC (pH 7.4): 169.03
Polar Surface Area: 37 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 99.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.01
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.222  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -7 deg C
    BP  (exp database):  197 deg C
    VP  (exp database):  5.93E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.067e+004
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-006  atm-m3/mole
   Group Method:   3.46E-009  atm-m3/mole
   Exper Database: 5.61E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -3.639  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0898
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0080  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8573
   Biowin6 (MITI Non-Linear Model):   0.9378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6577
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  79.1 Pa (0.593 mm Hg)
  Log Koa (Koawin est  ): 5.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-008 
       Octanol/air (Koa) model:  6.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-006 
       Mackay model           :  3.04E-006 
       Octanol/air (Koa) model:  5.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9929 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.02
      Log Koc:  1.733 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  5.61E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      116.5  hours   (4.852 days)
    Half-Life from Model Lake :       1363  hours   (56.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            9.17         1000       
   Water     34.2            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 397 hr




                    

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