1-Bromodecane C10H21Br structure

C10H21Br structure
Molecular Formula C10H21Br
Average mass 221.178 Da
Density 1.1±0.1 g/cm3
Boiling Point 241.0±3.0 °C at 760 mmHg
Flash Point 94.4±0.0 °C
Molar Refractivity 56.1±0.3 cm3
Polarizability 22.2±0.5 10-24cm3
Surface Tension 29.6±3.0 dyne/cm
Molar Volume 206.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1311 (estimated with error: 62) NIST Spectra mainlib_107338, replib_133151, replib_227953, replib_10347
      1326 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 112298; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      1334.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 112298; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1332 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 112298; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri
      1350.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 112298; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1326 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 112298; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions’ Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 112298; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1343.4 (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: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 112298; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      1345 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 112298; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
      1337 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 112298; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67.) NIST Spectra nist ri
    • Retention Index (Linear):

      1344 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=;8C/min=;200(1min)=;5C/min=;300C(25min); CAS no: 112298; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1370 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; Description: 100 0C (2 min ) ^ 15 0C/min -; 200 0C ^ 10 0C/min -; 300 0C (8 min hold); CAS no: 112298; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 5.0 um; Data type: Linear RI; Authors: Aderjan, R.; Bogusz, M., Nitroalkanes as a multidetector retention index scale for drug identification in gas chromatography, J. Chromatogr., 454, 1988, 345-351.) NIST Spectra nist ri
      1579 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=;8C/min=;200(1min)=;5C/min=;300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 112298; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1583 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=;5C/min=;220(1min)=;5C/min=;300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 112298; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1578 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 112298; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 241.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 94.4±0.0 °C
Index of Refraction: 1.455
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15884.03
ACD/KOC (pH 5.5): 35370.00
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15884.03
ACD/KOC (pH 7.4): 35370.00
Polar Surface Area: 0 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 206.8±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) = 5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 229.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 4.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.071 (Mean VP of Antoine & Grain methods)
 MP (exp database): -29.2 deg C
 BP (exp database): 240.6 deg C
 VP (exp database): 4.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.5645
 log Kow used: 5.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.7425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.09E-001 atm-m3/mole
 Group Method: 1.28E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.660E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.60 (KowWin est)
 Log Kaw used: 0.649 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.951
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7045
 Biowin2 (Non-Linear Model) : 0.0611
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0377 (weeks )
 Biowin4 (Primary Survey Model) : 3.8331 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5960
 Biowin6 (MITI Non-Linear Model): 0.3703
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0318
 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): 5.33 Pa (0.04 mm Hg)
 Log Koa (Koawin est ): 4.951
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.63E-007 
 Octanol/air (Koa) model: 2.19E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.03E-005 
 Mackay model : 4.5E-005 
 Octanol/air (Koa) model: 1.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.6445 E-12 cm3/molecule-sec
 Half-Life = 1.005 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.058 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.27E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3179
 Log Koc: 3.502 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.509E-009 L/mol-sec
 Kb Half-Life at pH 8: 1.456E+007 years 
 Kb Half-Life at pH 7: 1.456E+008 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.609 (BCF = 406.3)
 log Kow used: 5.60 (estimated)

 Volatilization from Water:
 Henry LC: 0.128 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.524 hours
 Half-Life from Model Lake : 141.3 hours (5.889 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.32 percent
 Total biodegradation: 0.26 percent
 Total sludge adsorption: 61.45 percent
 Total to Air: 36.61 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.12 24.1 1000 
 Water 9.69 360 1000 
 Soil 51.2 720 1000 
 Sediment 37 3.24e+003 0 
 Persistence Time: 594 hr




 

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