1-Isopropyl-4-methylcyclohexene C10H18 structure

C10H18 structure
Molecular Formula C10H18
Average mass 138.250 Da
Density 0.8±0.1 g/cm3
Boiling Point 173.5±0.0 °C at 760 mmHg
Flash Point 43.3±6.6 °C
Molar Refractivity 45.8±0.3 cm3
Polarizability 18.2±0.5 10-24cm3
Surface Tension 25.3±3.0 dyne/cm
Molar Volume 169.8±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      987 (estimated with error: 39) NIST Spectra mainlib_21099, mainlib_38906, replib_3515, replib_118831, replib_152705
      993.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 64 m; Column type: Capillary; Start T: 80 C; CAS no: 500005; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Albaiges, J.; Guardino, X., Gas chromatographic-mass spectrometric identification of alkylcyclohexanes and cyclohexenes, Chromatographia, 13(12), 1980, 755-762.) NIST Spectra nist ri
      988 (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: 3 K/min; Start T: 70 C; End T: 250 C; CAS no: 500005; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Ramos, M.F.S.; Siani, A.C.; Tappin, M.R.R.; Guimaraes, A.C.; Lahoz, J.E.; Ribeiro, J.E.L.S., Essential oils from oleoresins of Protium spp. of the Amazon region, Flavour Fragr. J., 15, 2000, 383-387.) NIST Spectra nist ri
      1015 (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; CAS no: 500005; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Roussis, V.; Tsoukatou, M.; Petrakis, P.V.; Chinou, I.; Skoula, M.; Harborne, J.B., Volatile constituents of four Helichrysum species growing in Greece, Biochem. Syst. Ecol., 28, 2000, 163-175.) NIST Spectra nist ri
      976.1 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 500005; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Albaiges, J.; Guardino, X., Gas chromatographic-mass spectrometric identification of alkylcyclohexanes and cyclohexenes, Chromatographia, 13(12), 1980, 755-762.) NIST Spectra nist ri
      997 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 100 C; CAS no: 500005; Active phase: Apiezon L; Data type: Kovats RI; Authors: Morishita, F.; Okano, T.; Kojima, T., Retention indices of monocyclic monoterpene hydrocarbons, Bunseki Kagaku, 29, 1980, 48-53.) NIST Spectra nist ri
      1075 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 500005; Active phase: PEG-20M; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1081 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 75 m; Column type: Capillary; Start T: 100 C; CAS no: 500005; Active phase: PEG-20M; Data type: Kovats RI; Authors: Morishita, F.; Okano, T.; Kojima, T., Retention indices of monocyclic monoterpene hydrocarbons, Bunseki Kagaku, 29, 1980, 48-53.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      976 (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: 500005; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Vadare, J.; Villa, A.M.; Sanz, J.; Brophy, J.J., Essential oil composition of the different parts of Eryngium bourgatii Gouan from Spain, J. Chromatogr. A, 1074, 2005, 235-239.) NIST Spectra nist ri
      979 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 220 C; CAS no: 500005; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Garcia-Jimenez, R.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Sanz, J., Essential oil composition of the leaves and stems of Meum athamanticum Jacq., from Spain, J. Chromatogr. A, 1036, 2004, 245-247.) NIST Spectra nist ri
      984 (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: 500005; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Perez-Alonso, M.J.; Velasco-Negueruela, A.; Pala-Paul, J.; Sanz, J., Variations in the essential oil composition of Artemisia pedemontana gathered in Spain: chemotype camphor-1,8-cineole and chemotype davanone, Biochem. Syst. Ecol., 31, 2003, 77-84.) NIST Spectra nist ri
      969 (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: 80 C; End T: 225 C; CAS no: 500005; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Sanz, J., Analysis by gas chromatography-mass spectrometry of the volatile components of Ageratina adenophora Spreng., growing in the Canary Islands, J. Chromatogr. A, 947, 2002, 327-331.) NIST Spectra nist ri
      983 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 500005; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas Chromatographic Retention Indices of Unsaturated and Saturated Hydrocarbons found by Molecular Dynamics, Z. Anal. Chem., 55(10), 2000, 1091-1097, In original 1091-1097.) NIST Spectra nist ri
      1000 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ m6 0C/min -> 140 0C ^ 5 0C/min -> 160 0C (1 min) ^ 10 0C/min -> 200 0C; CAS no: 500005; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Courtois, E.A.; Paine, C.E.; Blandinieres, P.-A.; Stien, D.; Bessiere, J.-M.; Houel, E.; Baraloto, C.; Chave, J., Diversity of the volatile organic compounds emitted by 55 species of tropical trees: a survey in French Guiana, J. Chem. Ecol., 35, 2009, 1349-1362.) NIST Spectra nist ri
      986 (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: 40 C; End T: 280 C; CAS no: 500005; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velickovic, D.T.; Randjelovic, N.V.; Ristic, M.S.; Smelcerovic, A.A.; Velickovic, A.S., Chemical composition and antimicrobial action of the ethanol extracts of Salvia pratensis L., Salvia glutinosa L. and Salvia aethiopis L., J. Serb. Chem. Soc., 67(10), 2002, 639-646.) NIST Spectra nist ri
    • Retention Index (Linear):

      974 (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: 50 C; End T: 285 C; CAS no: 500005; Active phase: HP-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S., Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia, Flavour Fragr. J., 21, 2006, 458-461.) 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: 173.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 39.3±0.8 kJ/mol
Flash Point: 43.3±6.6 °C
Index of Refraction: 1.452
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1087.78
ACD/KOC (pH 5.5): 5189.85
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1087.78
ACD/KOC (pH 7.4): 5189.85
Polar Surface Area: 0 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 169.8±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) = 4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 162.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): -42.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.34 (Mean VP of Antoine & Grain methods)
 BP (exp database): 167.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.84
 log Kow used: 4.83 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.2359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.43E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.314E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.83 (KowWin est)
 Log Kaw used: 0.997 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.833
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6817
 Biowin2 (Non-Linear Model) : 0.7399
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8936 (weeks )
 Biowin4 (Primary Survey Model) : 3.6483 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3292
 Biowin6 (MITI Non-Linear Model): 0.2894
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0374
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.7770
 BioHC Half-Life (days) : 5.9840

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 285 Pa (2.14 mm Hg)
 Log Koa (Koawin est ): 3.833
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.05E-008 
 Octanol/air (Koa) model: 1.67E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.8E-007 
 Mackay model : 8.41E-007 
 Octanol/air (Koa) model: 1.34E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 95.9876 E-12 cm3/molecule-sec
 Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.337 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): 6.1E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1324
 Log Koc: 3.122 

 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 = 3.022 (BCF = 1053)
 log Kow used: 4.83 (estimated)

 Volatilization from Water:
 Henry LC: 0.243 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.203 hours
 Half-Life from Model Lake : 111.7 hours (4.655 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.28 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 44.34 percent
 Total to Air: 54.79 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.205 0.516 1000 
 Water 24.7 360 1000 
 Soil 55.5 720 1000 
 Sediment 19.5 3.24e+003 0 
 Persistence Time: 245 hr




 

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