UNII:9RQ13D247K C8H16O structure

C8H16O structure
Molecular Formula C8H16O
Average mass 128.212 Da
Density 0.8±0.1 g/cm3
Boiling Point 159.9±8.0 °C at 760 mmHg
Flash Point 43.9±0.0 °C
Molar Refractivity 39.1±0.3 cm3
Polarizability 15.5±0.5 10-24cm3
Surface Tension 24.8±3.0 dyne/cm
Molar Volume 158.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      888 (estimated with error: 57) NIST Spectra mainlib_35101, replib_2671, replib_229448
      922 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 541855; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      923 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 541855; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      924 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 541855; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      926 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 541855; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1213 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 541855; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1219.5 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 541855; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
    • Retention Index (Lee):

      149.25 (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: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 541855; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      960 (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: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 541855; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.; Velasco-Negueruela, A.; Vadare, J.; Villa, A.M.; Sanz, J.; Brophy, J.J., Analysis of the essential oil composition from the different parts of Eryngium glaciale Boiss. from Spain, J. Chromatogr. A, 1094, 2005, 179-182.) NIST Spectra nist ri
      922 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 541855; Active phase: HP-1; Data type: Normal alkane RI; Authors: Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 15(2), 2004, 183-189., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 541855; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      927.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 541855; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      929 (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: 541855; 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
      944 (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: 220 C; CAS no: 541855; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Akbarzadeh, M.; Changizi, S., Essential oils composition of Stachys byzantina, S. inflata, S. lavandulifolia and S. laxa from Iran, Flavour Fragr. J., 21, 2006, 300-303., 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: 541855; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bos, R.; Woerdenbag, H.J.; Kayser, O.; Quax, W.J.; Ruslan, K.; Elfami, Essential oil constituents of Piper cubeba L. fils. from Indonesia, J. Essent. Oil Res., 19(1), 2007, 14-17., 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: 290 C; CAS no: 541855; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Elfami, R.B.; Komar, R.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential oil constituents of Piper cubeba from Indonesia, 2006., 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: 290 C; CAS no: 541855; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Elfami; Bos, R.; Ruslan, K.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential Oil Constituents of Piper cubeba from Indonesia, 2007, 53-60.) NIST Spectra nist ri
      952 (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: 541855; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chaverri, C.; Ciccio, J.F., Essential oil of trees of the genus Ocotea (Lauraceae) in Costa Rica. I. Ocotea brenesii, Rev. Biol. Trop., 53(3-4), 2005, 431-436.) NIST Spectra nist ri
      954 (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: 300 C; CAS no: 541855; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ruberto, G.; Biondi, D.; Barbagallo, C.; Meli, R.; Savoca, F., Constituents of stem and flower oils of Helichrysum litoreum Guss., Flavour Fragr. J., 17, 2002, 46-48.) NIST Spectra nist ri
      1265 (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: 541855; 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: 541855; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Kirimer, N.; Deliorman, D.; Ergun, F., Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey, J. Essent. Oil Res., 16, 2004, 305-307.) NIST Spectra nist ri
      1266 (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: 541855; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Kirimer, N.; Satil, F.; Tumen, G., The essential oils of Thymus migricus and T. fedtschenkoi var. handelii from Turkey, Flavour Fragr. J., 17, 2002, 41-45., 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: 240 C; End time: 10 min; Start time: 10 min; CAS no: 541855; Active phase: HP-Innowax FSC; Carrier gas: He; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Kirimer, N.; Duman, H., Composition of the essential oil of Micromeria dolichodontha P. H. Davis, Flavour Fragr. J., 12, 1997, 289-291., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 541855; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Baser, K.H.C.; Demirci, B.; Koca, F., The essential oil of Acinos alpinus (L.) Moench growing in Turkey, Flavour Fragr. J., 14, 1999, 55-59.) NIST Spectra nist ri
      1267 (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: 541855; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Kirimer, N.; Demirci, B.; Demirci, F.; Can Baser, K.H., Composition and antimicrobial activity of the essential oils of Micromeria cristata subsp. phrygia and the enantiomeric distribution of borneol, J. Agric. Food Chem., 49, 2001, 4300-4303.) NIST Spectra nist ri
      1258.8 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 541855; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri
    • Retention Index (Linear):

      969.7 (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: 175 C; Start time: 2 min; CAS no: 541855; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P., Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S., Chemosphere, 38(9), 1999, 2163-2187.) NIST Spectra nist ri
      943 (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: 50 C; End T: 290 C; CAS no: 541855; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flach A.; Dondon R.C.; Singer R.B.; Koehler S.; Amaral M.D.E.; Marsaioli A.J., The chemistry of pollination in selected Brazilian maxillariinae orchids: Floral rewards and fragrance, J. Chem. Ecol., 30(5), 2004, 1045-1056.) NIST Spectra nist ri
      962 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 50C(2min)=>5C/min=>150C=>10C/min=>250C(30min); CAS no: 541855; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Garcia, D.; Alvarez, A.; Tornos, P.; Fernandez, A.; Saenz, T., Gas chromatographic-mass spectrometry study of the essential oils of Pimenta racemosa var. terebinthina and P. racemosa var. grisea, Z. Naturforsch., 57c, 2002, 449-451.) NIST Spectra nist ri
      939 (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: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 541855; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 159.9±8.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 43.9±0.0 °C
Index of Refraction: 1.409
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.50
ACD/KOC (pH 5.5): 373.19
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.50
ACD/KOC (pH 7.4): 373.19
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 158.1±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) = 2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 150.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): -42.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.44 (Mean VP of Antoine & Grain methods)
 MP (exp database): < 25 deg C
 BP (exp database): 159 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1371
 log Kow used: 2.15 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2043.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.04E-004 atm-m3/mole
 Group Method: 2.68E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.233E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.15 (KowWin est)
 Log Kaw used: -2.079 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.229
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6933
 Biowin2 (Non-Linear Model) : 0.6759
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8933 (weeks )
 Biowin4 (Primary Survey Model) : 3.6405 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5472
 Biowin6 (MITI Non-Linear Model): 0.7119
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1176
 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): 420 Pa (3.15 mm Hg)
 Log Koa (Koawin est ): 4.229
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.14E-009 
 Octanol/air (Koa) model: 4.16E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.58E-007 
 Mackay model : 5.71E-007 
 Octanol/air (Koa) model: 3.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.8821 E-12 cm3/molecule-sec
 Half-Life = 0.830 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.964 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.15E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 40.74
 Log Koc: 1.610 

 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 = 0.953 (BCF = 8.978)
 log Kow used: 2.15 (estimated)

 Volatilization from Water:
 Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.629 hours
 Half-Life from Model Lake : 134.5 hours (5.606 days)

 Removal In Wastewater Treatment:
 Total removal: 13.31 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.12 percent
 Total to Air: 11.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.44 19.9 1000 
 Water 30.1 360 1000 
 Soil 65.4 720 1000 
 Sediment 0.127 3.24e+003 0 
 Persistence Time: 286 hr




 

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