1-Chlorododecane C12H25Cl structure

C12H25Cl structure
Molecular Formula C12H25Cl
Average mass 204.780 Da
Density 0.9±0.1 g/cm3
Boiling Point 260.4±3.0 °C at 760 mmHg
Flash Point 104.5±2.8 °C
Molar Refractivity 62.5±0.3 cm3
Polarizability 24.8±0.5 10-24cm3
Surface Tension 28.1±3.0 dyne/cm
Molar Volume 238.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1439 (estimated with error: 72) NIST Spectra mainlib_291367, replib_162233, replib_232054
      1661 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2.8 m; Column type: Packed; Start T: 130 C; CAS no: 112527; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jaworski, M.; Zolna, H., Oznaczanie alkanow, monochloroalkanow i polichloroalkanow metoda chromatografii gazowej, Chem. Anal. (Warsaw), 27, 1982, 97-105.) NIST Spectra nist ri
      1664 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 2.8 m; Column type: Packed; Heat rate: 6 K/min; Start T: 110 C; End T: 200 C; CAS no: 112527; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jaworski, M.; Zolna, H., Oznaczanie alkanow, monochloroalkanow i polichloroalkanow metoda chromatografii gazowej, Chem. Anal. (Warsaw), 27, 1982, 97-105.) NIST Spectra nist ri
    • Retention Index (Lee):

      246.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 112527; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1446 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 5 min; CAS no: 112527; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 686, 1994, 253-261.) NIST Spectra nist ri
      1432 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 275 C; End time: 10 min; Start time: 8 min; CAS no: 112527; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Ibrahim, E.A.; Suffet, I.H., Freon FC-113, an Alternative to Methylene Chloride for Liquid-Liquid Extraction of Trace Organics from Chlorinated Drinking Water, J. Chromatogr., 454, 1988, 217-232.) NIST Spectra nist ri
      1469 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 112527; 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
      1684 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 1.6 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 112527; Active phase: Carbowax 20M-TPA; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: Szymanowski, J.; Kusz, P.; Dziwinski, E.; Szewczyk, H.; Pyzalski, K., Degradation and Analysis of Polyoxyethylene Monoalkyl Ethers in the Presence of Acetyl Chloride and Ferric Chloride, J. Chromatogr., 469, 1989, 197-208.) NIST Spectra nist ri
    • Retention Index (Linear):

      1461 (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: 112527; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 260.4±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 104.5±2.8 °C
Index of Refraction: 1.438
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50078.55
ACD/KOC (pH 5.5): 80462.39
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50078.55
ACD/KOC (pH 7.4): 80462.39
Polar Surface Area: 0 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 238.0±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) = 6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 255.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 8.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0159 (Mean VP of Antoine & Grain methods)
 MP (exp database): -9.3 deg C
 BP (exp database): 260 deg C
 VP (exp database): 6.30E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.1189
 log Kow used: 6.49 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.11088 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-001 atm-m3/mole
 Group Method: 2.87E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.603E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.49 (KowWin est)
 Log Kaw used: 0.879 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.611
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6471
 Biowin2 (Non-Linear Model) : 0.5229
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8718 (weeks )
 Biowin4 (Primary Survey Model) : 3.7207 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6480
 Biowin6 (MITI Non-Linear Model): 0.6723
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7100
 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): 0.84 Pa (0.0063 mm Hg)
 Log Koa (Koawin est ): 5.611
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.57E-006 
 Octanol/air (Koa) model: 1E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000129 
 Mackay model : 0.000286 
 Octanol/air (Koa) model: 8.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.4706 E-12 cm3/molecule-sec
 Half-Life = 0.794 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.528 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000207 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.082E+004
 Log Koc: 4.034 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.044E-013 L/mol-sec
 Kb Half-Life at pH 8: 2.104E+011 years 
 Kb Half-Life at pH 7: 2.104E+012 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.796 (BCF = 625.5)
 log Kow used: 6.49 (estimated)

 Volatilization from Water:
 Henry LC: 0.185 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.465 hours
 Half-Life from Model Lake : 136 hours (5.666 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.86 percent
 Total biodegradation: 0.46 percent
 Total sludge adsorption: 75.27 percent
 Total to Air: 21.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.814 19.1 1000 
 Water 4.97 360 1000 
 Soil 33.3 720 1000 
 Sediment 60.9 3.24e+003 0 
 Persistence Time: 1.01e+003 hr




 

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