UNII:DPY9K1927C C10H22O structure

C10H22O structure
Molecular Formula C10H22O
Average mass 158.281 Da
Density 0.8±0.1 g/cm3
Boiling Point 212.5±0.0 °C at 760 mmHg
Flash Point 95.0±0.0 °C
Molar Refractivity 49.8±0.3 cm3
Polarizability 19.8±0.5 10-24cm3
Surface Tension 28.0±3.0 dyne/cm
Molar Volume 191.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1130 (estimated with error: 41) NIST Spectra mainlib_135339, mainlib_114129, replib_152074, replib_232406
      1180.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 106218; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1190 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6.145 m; Column type: Packed; Start T: 160 C; CAS no: 106218; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Hedin, P.A.; Thompson, A.C.; Gueldner, R.C., Application of a Sequential Reduction Regimen to Fractionation of Essential Oils, Anal. Chem., 44(7), 1972, 1254-1257.) NIST Spectra nist ri
      1145 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 106218; Active phase: Apiezon L; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
      1675 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 106218; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
      1685 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6.145 m; Column type: Packed; Start T: 175 C; CAS no: 106218; Active phase: PEG 4000; Carrier gas: N2; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hedin, P.A.; Thompson, A.C.; Gueldner, R.C., Application of a Sequential Reduction Regimen to Fractionation of Essential Oils, Anal. Chem., 44(7), 1972, 1254-1257.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1186 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 106218; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28.) NIST Spectra nist ri
      1196 (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: 5 K/min; Start T: 40 C; End T: 250 C; Start time: 15 min; CAS no: 106218; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Jaramillo, B.E.; Martinez, J.R., Comparacion de la composicion quimica y de la actividad antioxidante in vitro de los metabolitos secundarios volatiles de plantas de la familia verbenaceae, Rev. Acad. Colomb. Cienc. Exactas Fis. Nat., 27(105), 2003, 579-597.) NIST Spectra nist ri
      1664 (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: 40 C; End T: 200 C; Start time: 2 min; CAS no: 106218; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T., Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger, J. Agric. Food Chem., 47, 1999, 3702-3705.) NIST Spectra nist ri
    • Retention Index (Linear):

      1180.6 (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: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 106218; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1181.6 (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: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 106218; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1183.3 (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: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 106218; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1664.8 (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: 50 C; End T: 240 C; CAS no: 106218; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1666.3 (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: 50 C; End T: 240 C; CAS no: 106218; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1666.4 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 106218; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) 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: 212.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.2±6.0 kJ/mol
Flash Point: 95.0±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.69
ACD/KOC (pH 5.5): 1715.56
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.69
ACD/KOC (pH 7.4): 1715.56
Polar Surface Area: 20 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 191.9±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) = 3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 216.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): -13.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0356 (Mean VP of Antoine & Grain methods)
 BP (exp database): 212-213 deg C
 VP (exp database): 1.00E+00 mm Hg at 68 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 175.4
 log Kow used: 3.64 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 220.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.47E-005 atm-m3/mole
 Group Method: 1.12E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.227E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.64 (KowWin est)
 Log Kaw used: -2.650 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.290
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8309
 Biowin2 (Non-Linear Model) : 0.8675
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0093 (weeks )
 Biowin4 (Primary Survey Model) : 3.7488 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5493
 Biowin6 (MITI Non-Linear Model): 0.7244
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5284
 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): 4.31 Pa (0.0323 mm Hg)
 Log Koa (Koawin est ): 6.290
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.97E-007 
 Octanol/air (Koa) model: 4.79E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.52E-005 
 Mackay model : 5.57E-005 
 Octanol/air (Koa) model: 3.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.6361 E-12 cm3/molecule-sec
 Half-Life = 0.684 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.209 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.04E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 70.79
 Log Koc: 1.850 

 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 = 2.103 (BCF = 126.8)
 log Kow used: 3.64 (estimated)

 Volatilization from Water:
 Henry LC: 5.47E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 14.75 hours
 Half-Life from Model Lake : 266.4 hours (11.1 days)

 Removal In Wastewater Treatment:
 Total removal: 18.80 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 16.21 percent
 Total to Air: 2.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.59 16.4 1000 
 Water 21.9 360 1000 
 Soil 75.2 720 1000 
 Sediment 1.3 3.24e+003 0 
 Persistence Time: 455 hr




 

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