Dodecane C12H26 structure

C12H26 structure
Molecular Formula C12H26
Average mass 170.335 Da
Density 0.8±0.1 g/cm3
Boiling Point 216.1±3.0 °C at 760 mmHg
Flash Point 71.1±0.0 °C
Molar Refractivity 57.6±0.3 cm3
Polarizability 22.9±0.5 10-24cm3
Surface Tension 25.6±3.0 dyne/cm
Molar Volume 226.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1214 (estimated with error: 39) NIST Spectra mainlib_291499, replib_22004, replib_107687, replib_229003
    • Retention Index (Lee):

      209.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 112403; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
      200.12 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 112403; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      202.83 (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: 310 C; Start time: 1 min; CAS no: 112403; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1200 (Column class: All column type… (show more) s; CAS no: 112403; Data type: Normal alkane RI value specified by scale definition; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) 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: 216.1±3.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.4±0.8 kJ/mol
Flash Point: 71.1±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 79930.38
ACD/KOC (pH 5.5): 112445.22
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 79930.38
ACD/KOC (pH 7.4): 112445.22
Polar Surface Area: 0 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 226.6±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) = 6.23
 Log Kow (Exper. database match) = 6.10
 Exper. Ref: Coates,M et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 205.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.236 (Mean VP of Antoine & Grain methods)
 MP (exp database): -9.6 deg C
 BP (exp database): 216.3 deg C
 VP (exp database): 1.35E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.1099
 log Kow used: 6.10 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.0037 mg/L (25 deg C)
 Exper. Ref: KERTES,AS (1989)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0092579 mg/L
 Wat Sol (Exper. database match) = 0.00
 Exper. Ref: KERTES,AS (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.35E+000 atm-m3/mole
 Group Method: 1.34E+001 atm-m3/mole
 Exper Database: 8.24E+00 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.813E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.10 (exp database)
 Log Kaw used: 2.527 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.573
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8833
 Biowin2 (Non-Linear Model) : 0.9863
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4194 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1401 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7004
 Biowin6 (MITI Non-Linear Model): 0.8746
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3014
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.0705
 BioHC Half-Life (days) : 11.7613

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 18 Pa (0.135 mm Hg)
 Log Koa (Koawin est ): 3.573
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.67E-007 
 Octanol/air (Koa) model: 9.18E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.02E-006 
 Mackay model : 1.33E-005 
 Octanol/air (Koa) model: 7.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.9366 E-12 cm3/molecule-sec
 Half-Life = 0.767 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.210 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5864
 Log Koc: 3.768 

 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 = 2.497 (BCF = 314.1)
 log Kow used: 6.10 (expkow database)

 Volatilization from Water:
 Henry LC: 8.24 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.332 hours
 Half-Life from Model Lake : 124 hours (5.165 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.94 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 59.00 percent
 Total to Air: 40.76 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.49 18.1 1000 
 Water 12.2 208 1000 
 Soil 21.5 416 1000 
 Sediment 62.8 1.87e+003 0 
 Persistence Time: 355 hr




 

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