ChemSpider 2D Image | 1,3-p-Menthadien-7-al | C10H14O

1,3-p-Menthadien-7-al

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID459167

More details:






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

1,3-Cyclohexadiene-1-carboxaldehyde, 4-(1-methylethyl)- [ACD/Index Name]
1,3-p-Menthadien-7-al
1197-15-5 [RN]
4-(propan-2-yl)cyclohexa-1,3-diene-1-carbaldehyde
4-Isopropyl-1,3-cyclohexadien-1-carbaldehyd [German] [ACD/IUPAC Name]
4-Isopropyl-1,3-cyclohexadiene-1-carbaldehyde [ACD/IUPAC Name]
4-Isopropyl-1,3-cyclohexadiène-1-carbaldéhyde [French] [ACD/IUPAC Name]
«α»-Terpinen-7-al
4-isopropyl-1-cyclohexa-1,3-dienecarboxaldehyde
4-isopropylcyclohexa-1,3-diene-1-carbaldehyde
More...

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

UT41AAJ8BE [DBID]
UNII:UT41AAJ8BE [DBID]
UNII-UT41AAJ8BE [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1248 (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: 1197155; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Behera, S.; Nagarajan, S.; Rao, L.J.M., Microwave heating and conventional roasting of cumin seeds (Cuminum cyminum L.) and effect on chemical composition of volatiles, Food Chem., 87, 2004, 25-29.) NIST Spectra nist ri
      1282 (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; CAS no: 1197155; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lucero, M.E.; Fredrickson, E.L.; Estell, R.E.; Morrison, A.A.; Richman, D.B., Volatile Composition of Gutierrezia sarothrae (Broom Snakeweed) as Determined by Steam Distillation and Solid Phase Microextraction, J. Essent. Oil Res., 18, 2006, 121-125.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1254 (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: 5 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; CAS no: 1197155; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sonboli, A.; Mirjalili, M.H.; Yousefzadi, M., Antimicrobial activity and composition of the essential oil of Cymbopogon Olivieri (Boiss.) Bor from Iran, Iranian J. Pharm. Res., 1, 2006, 65-68.) NIST Spectra nist ri
      1276 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1197155; 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
      1268 (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: 230 C; CAS no: 1197155; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Eikani, M.H.; Goodarznia, I.; Mirza, M., Supercritical carbon dioxide extraction of cumin seeds (Cuminum cyminum L.), Flavour Fragr. J., 14, 1999, 29-31.) NIST Spectra nist ri
      1256 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.39 mm; Column length: 25 m; Column type: Capillary; CAS no: 1197155; Active phase: CP Sil 5 CB; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Splittgerber, U.; Son, P.T.; Giang, P.M.; Kaul, V.K., Constituents of the essential oil from the fruits of Zanthoxylum rhetsoides Drake from Vietnam and from the aerial parts of Zanthoxylum alatum Roxb. from India, Flavour Fragr. J., 14, 1999, 225-229.) NIST Spectra nist ri
      1283 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 1197155; Active phase: HP-5; Data type: Normal alkane RI; Authors: Riahi, S.; Pourbasheer, E.; Ganjali, M.R.; Norouzi, P., Investigation of different linear and non-linear chemometric methods for modeling of retention index of essential oil components: Concerns to support vector mashine, J. Hazard. Mat., 166, 2009, 853-859., 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: 2 K/min; Start T: 70 C; End T: 210 C; End time: 60 min; CAS no: 1197155; Active phase: HP-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Mookdasanit, J.; Tamura, H.; Yoshizawa T.; Tokunaga T.; Nakanishi, K., Trace Volatile Compounds in Essential Oil of Citrus Sudachi by Means of Modified Solvent Extraction Method, Food Sci Technol. Res., 9(1), 2003, 54-61.) NIST Spectra nist ri
      1282 (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: 290 C; CAS no: 1197155; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bos, R.; Stojanova, A.; Woerdenbag, H.J.; Koulman, A.; Quax, W.J., Volatile components of the aerial parts of Artemisia pontica L. grown in Bulgaria, Flavour Fragr. J., 20, 2005, 145-148., 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; Start time: 5 min; CAS no: 1197155; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sefidkon, F.; Jamzad, Z.; Mirza, M., Chemical variation in the essential oil of Satureja sahendica from Iran, Food Chem., 88, 2004, 325-328., 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: 70 C; End T: 280 C; Start time: 4 min; CAS no: 1197155; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Payo, A.; Chao, D.; Herrera, P., Aromatic Plants from Western Cuba VII. Composition of the Leaf Oil of Psidium wrightii KRug et Urb., Lantana involucrata L., Cinnamonum montanum (Sw.) Berchtold et J. Persl. and Caesalpinia violacea (Mill.) Standley, J. Essent. Oil. Res., 18, 2006, 170-174.) NIST Spectra nist ri
      1285 (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: 1197155; 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.) NIST Spectra nist ri
      1294 (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: 10 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 1197155; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wang, Q.; Yang, Y.; Zhao, X.; Zhu, B.; Nan, P.; Zhao, J.; Wang, L.; Chen, F.; Liu, Z.; Zhong, Y., Chemical variation in the essential oil of Ephedra sinica from Northeastern China, Food Chem., 98, 2006, 52-58.) NIST Spectra nist ri
      1279 (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: 1197155; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Schaneberg, B.T.; Crockett, S.L.; Rimando, A.M.; Kobaisy, M., Steam distillation-solid-phase microextraction for the detection of Ephedra sinica in herbal preparations, J. Chromatogr. A, 1025, 2004, 51-56.) NIST Spectra nist ri
      1293 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>50C(2min) =>6C/min => 230C(10min); CAS no: 1197155; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Blank, I.; Fischer, K.-H.; Grosch, W., Intensive neutral odourants of linden honey, Z. Lebensm. Unters. Forsch., 189(5), 1989, 426-433.) NIST Spectra nist ri
      1811 (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: 1197155; 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(10 min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 1197155; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kirimer, N.; Tabanca, N.; Ozek, T.; Tumen, G.; Baser, K.H.C., Essential oils of annual Sideritis species growing in Turkey, Pharm. Biol., 38(2), 2000, 106-111., 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 =>200C(10min) => 1C/min =>240C; CAS no: 1197155; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ozcan, M.; Akgul, A.; Bascr, K.H.C.; Ozck, T.; Tabanca, N., Essential oil composition of sea fennel (Crithmum maritimum) form Turkey, Nahrung/Food, 45, 2001, 353-356., 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 (20min); CAS no: 1197155; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tunaher, Z.; Kirimer, N.; Baser, K.H.C., Wood essential oils of Juniperus foetidissima Willd., Holzforschung, 57, 2003, 140-144., 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: 1197155; Active phase: HP Innowax FSP; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca N.; Demirci B.; Crockett S.L.; Baser K.H.C.; Wedge D.E., Chemical composition and antifungal activity of Arnica longifolia, Aster hesperius, and Chrysothamnus nauseosus essential oils, J. Agric. Food Chem., 55, 2007, 8430-8435., 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: 1197155; 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
      1814 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min) => 10C/min =>230C(10min) =>10C/min=>250C; CAS no: 1197155; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piasenzotto, L.; Gracco, L.; Conte, L., Solid phase microextraction (SPME) applied to honey quality control, J. Sci. Food Agric., 83, 2003, 1037-1044.) NIST Spectra nist ri
      1815 (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: 1197155; Active phase: Innowax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Kurkcuoglu, M.; Aytac, Z., Composition of the essential oil of Salvia euphratica Montbret ex Bentham var. euphratica from Turkey, Flavour Fragr. J., 13, 1998, 63-64.) NIST Spectra nist ri
    • Retention Index (Linear):

      1261 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 140 C; End T: 230 C; End time: 25 min; Start time: 10 min; CAS no: 1197155; Active phase: CP-Sil PONA GB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cunicao, M.M.; Lopes, A.R.; Cocco, L.C.; Yamamoto, C.I.; Plocharski, R.C.B.; Miguel, M.D.; Junior, A.G.; Auer, C.G.; Miguel, O.G., Phytochemical and antibacterial evaluation of essential oils from Ottonia Martiana Miq. (Piperaceae), J. Braz. Chem. Soc., 18(1), 2007, 184-188.) NIST Spectra nist ri
      1258 (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: 220 C; End time: 20 min; CAS no: 1197155; Active phase: RTX-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J., Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica, Flavour Fragr. J., 20, 2005, 436-441.) NIST Spectra nist ri
      1246 (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: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 6 min; CAS no: 1197155; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4.) NIST Spectra nist ri
      1282 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min) =>3C/min =>210C =>40C/min =>240C (4min); CAS no: 1197155; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 20, 2006, 2823-2836., 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: 1197155; 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
      1285 (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: 1197155; 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.) NIST Spectra nist ri
      1280 (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: 380 C; CAS no: 1197155; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Couladis, M.; Tsortanidou, V.; Francisco-Ortega, J.; Santos-Guerra, A.; Harvala, C., Composition of the essential oils of Argyranthemum species growing in the Canary Islands, Flavour Fragr. J., 16, 2001, 103-106.) NIST Spectra nist ri
      1768 (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: 220 C; End time: 20 min; CAS no: 1197155; Active phase: RTX-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J., Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica, Flavour Fragr. J., 20, 2005, 436-441.) NIST Spectra nist ri
      1777 (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: 1197155; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4.) 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: 235.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 91.0±16.5 °C
Index of Refraction: 1.554
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.63
ACD/KOC (pH 5.5): 890.06
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.63
ACD/KOC (pH 7.4): 890.06
Polar Surface Area: 17 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 147.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.129  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  124.6
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1742.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -2.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9607
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8895  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8276  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6786
   Biowin6 (MITI Non-Linear Model):   0.8025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2466
 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):  16 Pa (0.12 mm Hg)
  Log Koa (Koawin est  ): 5.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-007 
       Octanol/air (Koa) model:  8.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-006 
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  6.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8502 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.591396 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.366 Min
   Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 1.810 (BCF = 64.53)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000135 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.566  hours
    Half-Life from Model Lake :      174.4  hours   (7.267 days)

 Removal In Wastewater Treatment:
    Total removal:              14.21  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.20  percent
    Total to Air:                5.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0833          0.581        1000       
   Water     21              360          1000       
   Soil      78.3            720          1000       
   Sediment  0.577           3.24e+003    0          
     Persistence Time: 422 hr




                    

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