2,3,6,7-Tetramethyloctane C12H26 structure

Flashcard maker : Karlie Mack

Molecular Formula C12H26
Average mass 170.335 Da
Density 0.7±0.1 g/cm3
Boiling Point 200.0±7.0 °C at 760 mmHg
Flash Point 70.1±11.7 °C
Molar Refractivity 57.5±0.3 cm3
Polarizability 22.8±0.5 10-24cm3
Surface Tension 22.9±3.0 dyne/cm
Molar Volume 228.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      958 (estimated with error: 39) NIST Spectra mainlib_150220

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

Density: 0.7±0.1 g/cm3
Boiling Point: 200.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.8±0.8 kJ/mol
Flash Point: 70.1±11.7 °C
Index of Refraction: 1.418
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 17941.43
ACD/KOC (pH 5.5): 38592.04
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17941.43
ACD/KOC (pH 7.4): 38592.04
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 228.1±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) = 5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 155.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): -65.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.99 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.1503
 log Kow used: 5.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.073029 mg/L

 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: 2.81E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.950E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.94 (KowWin est)
 Log Kaw used: 2.582 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.358
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6665
 Biowin2 (Non-Linear Model) : 0.6433
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8227 (weeks )
 Biowin4 (Primary Survey Model) : 3.6020 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1040
 Biowin6 (MITI Non-Linear Model): 0.1400
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2528
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.2052
 BioHC Half-Life (days) : 16.0404

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 487 Pa (3.65 mm Hg)
 Log Koa (Koawin est ): 3.358
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.16E-009 
 Octanol/air (Koa) model: 5.6E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.23E-007 
 Mackay model : 4.93E-007 
 Octanol/air (Koa) model: 4.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.4722 E-12 cm3/molecule-sec
 Half-Life = 0.739 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.869 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.58E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3311
 Log Koc: 3.520 

 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 = 3.874 (BCF = 7486)
 log Kow used: 5.94 (estimated)

 Volatilization from Water:
 Henry LC: 9.35 atm-m3/mole (estimated by Bond SAR Method)
 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: 99.96 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 58.38 percent
 Total to Air: 41.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.84 17.7 1000 
 Water 11 360 1000 
 Soil 12.5 720 1000 
 Sediment 73.7 3.24e+003 0 
 Persistence Time: 498 hr




 

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