1,4-Dimethylcyclohexene C8H14 structure

Flashcard maker : Ember Wagner

C8H14 structure
Molecular FormulaC8H14
Average mass110.197 Da
Density0.8±0.1 g/cm3
Boiling Point126.7±7.0 °C at 760 mmHg
Flash Point11.7±0.0 °C
Molar Refractivity36.7±0.3 cm3
Polarizability14.5±0.5 10-24cm3
Surface Tension23.3±3.0 dyne/cm
Molar Volume137.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      852 (estimated with error: 39) NIST Spectra mainlib_113455
      825 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 2808799; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      836 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 2808799; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      946 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 2808799; 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
    • Retention Index (Normal Alkane):

      817.5 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 2808799; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) 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: 126.7±7.0 °C at 760 mmHg
Vapour Pressure: 14.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.9±0.8 kJ/mol
Flash Point: 11.7±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 424.80
ACD/KOC (pH 5.5): 2647.63
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 424.80
ACD/KOC (pH 7.4): 2647.63
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 23.3±3.0 dyne/cm
Molar Volume: 137.7±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) = 3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 131.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 11.7 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 14.01
 log Kow used: 3.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 35.172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-001 atm-m3/mole
 Group Method: 1.28E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.211E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.93 (KowWin est)
 Log Kaw used: 0.751 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.179
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6951
 Biowin2 (Non-Linear Model) : 0.8090
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9556 (weeks )
 Biowin4 (Primary Survey Model) : 3.6887 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4629
 Biowin6 (MITI Non-Linear Model): 0.4979
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2828
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5829
 BioHC Half-Life (days) : 3.8273

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.44E+003 Pa (10.8 mm Hg)
 Log Koa (Koawin est ): 3.179
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.08E-009 
 Octanol/air (Koa) model: 3.71E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.52E-008 
 Mackay model : 1.67E-007 
 Octanol/air (Koa) model: 2.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 93.8490 E-12 cm3/molecule-sec
 Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.368 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): 1.21E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 434
 Log Koc: 2.638 

 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 = 2.323 (BCF = 210.2)
 log Kow used: 3.93 (estimated)

 Volatilization from Water:
 Henry LC: 0.138 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.076 hours
 Half-Life from Model Lake : 99.76 hours (4.157 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.38 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 15.51 percent
 Total to Air: 82.80 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.512 0.518 1000 
 Water 54.5 360 1000 
 Soil 39.1 720 1000 
 Sediment 5.96 3.24e+003 0 
 Persistence Time: 113 hr




 

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