(2-Methylbutyl)benzene C11H16 structure

C11H16 structure
Molecular Formula C11H16
Average mass 148.245 Da
Density 0.9±0.1 g/cm3
Boiling Point 197.3±7.0 °C at 760 mmHg
Flash Point 64.0±8.5 °C
Molar Refractivity 49.7±0.3 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 29.3±3.0 dyne/cm
Molar Volume 172.1±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1127 (estimated with error: 55) NIST Spectra mainlib_245070, replib_4442, replib_113966
      1102 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 110 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 3968852; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kovats indices, J. Chromatogr., 253, 1982, 179-198.) NIST Spectra nist ri
      1309.3 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 3968852; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Doring, C.E.; Estel, D.; Fischer, R., Kapillar-gaschromatographische Charakterisierung von C10-bis C12-Aromaten, J. Prakt. Chem., 316, 1974, 1-12.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1109 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 3968852; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Vodenkova, N.N.; Leol’ko, A.S.; Nesterova, T.N.; Levanova, S.V., Kovats indices and normal boiling points of alkylbenzenes, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 48(10), 2005, 33-39.) NIST Spectra nist ri
      1139.2 (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: 3968852; 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
      1105 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3968852; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902.) NIST Spectra nist ri
      1309 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 3968852; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Sutter, J.M.; Peterson, T.A.; Jurs, P.C., Prediction of gas chromatographic retention indices of alkylbenzenes, Anal. Chim. Acta., 342, 1997, 113-122., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 3968852; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ivanciuc, O.; Ivanciuc, T.; Klein, D.J.; Seitz, W.A.; Balaban, A.T., Quantitative structure-retention relationships for gas chromatographic retention indices of alkylbenzenes with molecular graph descriptors, SAR ; QSAR Environ. Res., 11, 2001, 419-452.) NIST Spectra nist ri
    • Retention Index (Linear):

      1100.7 (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: 1 K/min; Start T: 35 C; End T: 220 C; End time: 8 min; Start time: 0.5 min; CAS no: 3968852; Active phase: PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Martos, P.A.; Saraullo, A.; Pawliszyn, J., Estimation of air/coating distribution coefficients for solid phase microextraction using retention indexes from linear temperature-programmed capillary gas chromatography. Application to the sampling and analysis of total petroleum hydrocarbons in air, Anal. Chem., 69, 1997, 402-408.) NIST Spectra nist ri
      1102.1 (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: 1 K/min; Start T: 35 C; End T: 220 C; End time: 8 min; Start time: 0.5 min; CAS no: 3968852; Active phase: PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Martos, P.A.; Saraullo, A.; Pawliszyn, J., Estimation of air/coating distribution coefficients for solid phase microextraction using retention indexes from linear temperature-programmed capillary gas chromatography. Application to the sampling and analysis of total petroleum hydrocarbons in air, Anal. Chem., 69, 1997, 402-408.) NIST Spectra nist ri
      1105 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 3968852; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      1102 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 3968852; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75.) 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: 197.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.6±0.8 kJ/mol
Flash Point: 64.0±8.5 °C
Index of Refraction: 1.489
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1290.01
ACD/KOC (pH 5.5): 5863.54
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1290.01
ACD/KOC (pH 7.4): 5863.54
Polar Surface Area: 0 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 172.1±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) = 4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 198.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): -22.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.454 (Mean VP of Antoine & Grain methods)
 BP (exp database): 195.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 12.69
 log Kow used: 4.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.0331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.85E-002 atm-m3/mole
 Group Method: 3.01E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.979E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.43 (KowWin est)
 Log Kaw used: -0.121 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.551
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8597
 Biowin2 (Non-Linear Model) : 0.9637
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8187 (weeks )
 Biowin4 (Primary Survey Model) : 3.5702 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2561
 Biowin6 (MITI Non-Linear Model): 0.2871
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1563
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.9568
 BioHC Half-Life (days) : 9.0524

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 55.2 Pa (0.414 mm Hg)
 Log Koa (Koawin est ): 4.551
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.43E-008 
 Octanol/air (Koa) model: 8.73E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.96E-006 
 Mackay model : 4.35E-006 
 Octanol/air (Koa) model: 6.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.4123 E-12 cm3/molecule-sec
 Half-Life = 1.027 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.327 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.16E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2853
 Log Koc: 3.455 

 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 = 2.712 (BCF = 515.3)
 log Kow used: 4.43 (estimated)

 Volatilization from Water:
 Henry LC: 0.0301 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.266 hours
 Half-Life from Model Lake : 115.9 hours (4.829 days)

 Removal In Wastewater Treatment:
 Total removal: 94.25 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 33.48 percent
 Total to Air: 60.62 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.68 24.6 1000 
 Water 18.5 360 1000 
 Soil 70.7 720 1000 
 Sediment 6.07 3.24e+003 0 
 Persistence Time: 331 hr




 

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