UNII:IY68QPD54V C14H26O2 structure – Flashcards

Flashcard maker : Bernice Cooper

Molecular Formula C14H26O2
Average mass 226.355 Da
Density 0.9±0.1 g/cm3
Boiling Point 294.6±19.0 °C at 760 mmHg
Flash Point 92.8±19.9 °C
Molar Refractivity 68.5±0.3 cm3
Polarizability 27.2±0.5 10-24cm3
Surface Tension 28.7±3.0 dyne/cm
Molar Volume 256.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      245 °C Food and Agriculture Organization of the United Nations 3,7-Dimethyl-6-octen-1-yl butanoate
      12 °C / 134 mmHg (60.4597 °C / 760 mmHg)
      FooDB FDB016234
    • Experimental Refraction Index:

      1.444-1.448 Food and Agriculture Organization of the United Nations 3,7-Dimethyl-6-octen-1-yl butanoate
  • Miscellaneous
    • Appearance:

      colourless liquid/strong, fruity-rosy odour Food and Agriculture Organization of the United Nations 3,7-Dimethyl-6-octen-1-yl butanoate
  • Gas Chromatography
    • Retention Index (Kovats):

      1501 (estimated with error: 47) NIST Spectra mainlib_57665, replib_109746, replib_374096
      1503 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 280 C; CAS no: 141162; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rajeswara Rao, B.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S., Water soluble fractions of rose scented geranium (Pelargonium species) essential oil, Bioresour. Technol., 84, 2002, 243-246., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 141162; Active phase: BP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Rao, B.R.R.; Kaul, P.N.; Mallavarapu, G.R.; Ramesh, S., First observation of little leaf disease and its impact on the yield and composition of the essential oil of rose-scented geranium (Pelargonium sp.), Flavour Fragr. J., 15, 2000, 137-140., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 141162; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rajeswara Rao, B.R., Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes), Ind. Crops Prod., 16, 2002, 133-144., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 141162; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rao B.R.R., Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes), Industrial Crops and Products, 16, 2002, 133-144., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.50 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 141162; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rao, B.R.R.; Sastry, K.P.; Saleem, S.M.; Rao, E.V.S.P.; Syamasundar, K.V.; Ramesh, S., Volatile flower oils of three genotypes of rose-scented geranium (Pelargonium sp.), Flavour Fragr. J., 15, 2000, 105-107.) NIST Spectra nist ri
      1506 (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: 141162; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jain, N.; Aggarwal, K.K.; Syamasundar, K.V.; Srivastava, S.K.; Kumar, S., Essential oil composition of geranium (Pelargonium sp.) from the plains of Northern India, Flavour Fragr. J., 16, 2001, 44-46.) NIST Spectra nist ri
      1532 (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: 40 C; End T: 250 C; End time: 20 min; Start time: 1 min; CAS no: 141162; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Zekavat, B.; Sereshti, H., Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques, J. Chromatogr. A, 1114, 2006, 154-163.) NIST Spectra nist ri
      1529 (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: 141162; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shellie, R.A.; Marriott, P.J., Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry, Analyst, 128, 2003, 879-883., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; CAS no: 141162; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The essential oils and chemotaxonomy of Juniperus sect. Juniperus, Biochem. Syst. Ecol., 26, 1998, 637-645., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 141162; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 515-528., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 141162; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 975-989.) NIST Spectra nist ri
      1809 (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: 60 C; End T: 230 C; End time: 30 min; CAS no: 141162; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Gauvin, A.; Lecomte, H.; Smadja, J., Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island, Flavour Fragr. J., 19, 2004, 455-460.) NIST Spectra nist ri
      1811 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 141162; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Embacel; Data type: Kovats RI; Authors: ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 236, 1968, 215-227.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1513 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 141162; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132., 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: 141162; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cherchi, G.; Deidda, D.; de Gioannis, B.; Marongiu, B.; Pompei, R.; Porcedda, S., Extraction of Santolina insularis essential oil by supercritical carbon dioxide: influence of some process parameters and biological activity, Flavour Fragr. J., 16, 2001, 35-43.) NIST Spectra nist ri
      1536 (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: 141162; Active phase: DB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sonboli, A.; Kanani, M.R.; Yousefzadi, M.; Mojarrad, M., Biological activity and composition of the essential oil of Tetrataenium nephrophyllum (Apiaceae) from Iran, Natural Product Communications, 2(12), 2007, 1249-1252.) NIST Spectra nist ri
      1511 (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: 2.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 141162; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation–solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 141162; 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
      1506 (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: 60 C; End T: 220 C; CAS no: 141162; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gupta, R.; Mallavarapu, G.R.; Banerjee, S.; Kumar, S., Characteristics of an isomenthone-rich somaclonal mutant isolated in a geraniol-rich rose-scented geranium accession of Pelargonium graveolens, Flavour Fragr. J., 16, 2001, 319-324.) NIST Spectra nist ri
      1529 (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: 50 C; End T: 250 C; CAS no: 141162; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Farah, A.; Afifi, A.; Fechtal, M.; Chhen, A.; Satrani, B.; Talbi, M.; Chaouch, A., Fractional distillation effect on the chemical composition of Moroccan myrtle (Myrtus communis L.) essential oils, Flavour Fragr. J., 21, 2006, 351-354.) NIST Spectra nist ri
      1532 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(5min) =>2C/min =>90C=>15C/min =>240C(4min); CAS no: 141162; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Butkiene, R.; Nivinskiene, O.; Mockute, D., .alpha.-Pinene chemotype of leaf (needle) essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 16(1), 2005, 53-60., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(5min)=>2C/min =>90C=>15C/min=> 240C(4min); CAS no: 141162; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Butkiene, R.; Nivinskiene, O.; Mockute, D., Chemical composition of unripe and ripe berry essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 15(4), 2004, 57-63.) NIST Spectra nist ri
      1530 (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: 220 C; Start time: 4 min; CAS no: 141162; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Salehi, P.; Sefidkon, F.; Bazzaz Tolami, L.; Sonboli, A., Essential oil composition of Salvia palaestina Benth. from Iran, Flavour Fragr. J., 20, 2005, 525-527.) NIST Spectra nist ri
      1786 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 190 C; End time: 15 min; Start time: 2 min; CAS no: 141162; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Babu, K.G.D.; Kaul, V.K., Variation in essential oil composition of rose-scented geranium (Pelargonium sp.) distilled by different distillation techniques, Flavour Fragr. J., 20, 2005, 222-231., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 141162; 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
      1765 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 180 C; Start time: 5 min; CAS no: 141162; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation–solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232.) NIST Spectra nist ri
    • Retention Index (Linear):

      1506 (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: 141162; 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
      1530 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 8 min; CAS no: 141162; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Benkaci-Ali, F.; Baaliouamer, A.; Meklati, B.Y.; Chemat, F., Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation, Flavour Fragr. J., 22, 2007, 148-153.) NIST Spectra nist ri
      1531 (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: 240 C; CAS no: 141162; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.A.; Marriott, P.J., Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry, Analyst, 128, 2003, 879-883., 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: 45 C; End T: 250 C; Start time: 6 min; CAS no: 141162; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.; Marriott, P.; Zappia, G.; Mondello, L.; Dugo, G., Interactive use of linear retention indices on polar and apolar columns with an MS-Library for reliable characterization of Australian tea tree and other Melaleuca sp. oils, J. Essent. Oil Res., 15(5), 2003, 305-312.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 294.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 92.8±19.9 °C
Index of Refraction: 1.446
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2163.13
ACD/KOC (pH 5.5): 8488.86
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2163.13
ACD/KOC (pH 7.4): 8488.86
Polar Surface Area: 26 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 256.9±3.0 cm3

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 272.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00826 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.5878
 log Kow used: 5.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.5992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.11E-003 atm-m3/mole
 Group Method: 1.38E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.185E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.54 (KowWin est)
 Log Kaw used: -0.775 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.315
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8140
 Biowin2 (Non-Linear Model) : 0.9796
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8391 (weeks )
 Biowin4 (Primary Survey Model) : 3.7501 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6361
 Biowin6 (MITI Non-Linear Model): 0.7351
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6062
 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): 1.13 Pa (0.00851 mm Hg)
 Log Koa (Koawin est ): 6.315
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.64E-006 
 Octanol/air (Koa) model: 5.07E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.55E-005 
 Mackay model : 0.000211 
 Octanol/air (Koa) model: 4.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 97.7596 E-12 cm3/molecule-sec
 Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.313 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2154
 Log Koc: 3.333 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
 Kb Half-Life at pH 8: 150.863 days 
 Kb Half-Life at pH 7: 4.130 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.568 (BCF = 3699)
 log Kow used: 5.54 (estimated)

 Volatilization from Water:
 Henry LC: 0.00138 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.174 hours
 Half-Life from Model Lake : 149.9 hours (6.244 days)

 Removal In Wastewater Treatment:
 Total removal: 89.49 percent
 Total biodegradation: 0.71 percent
 Total sludge adsorption: 85.89 percent
 Total to Air: 2.89 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0525 0.514 1000 
 Water 9.93 360 1000 
 Soil 56.1 720 1000 
 Sediment 33.9 3.24e+003 0 
 Persistence Time: 616 hr




 

Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New