6-Dodecanone C12H24O structure

C12H24O structure
Molecular Formula C12H24O
Average mass 184.318 Da
Density 0.8±0.1 g/cm3
Boiling Point 243.9±8.0 °C at 760 mmHg
Flash Point 76.8±14.0 °C
Molar Refractivity 57.7±0.3 cm3
Polarizability 22.9±0.5 10-24cm3
Surface Tension 28.0±3.0 dyne/cm
Molar Volume 223.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1350 (estimated with error: 57) NIST Spectra mainlib_114069, replib_35684, replib_249234
      1353 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 6064273; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      1355 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 6064273; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) 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: 243.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 76.8±14.0 °C
Index of Refraction: 1.429
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 961.54
ACD/KOC (pH 5.5): 4751.25
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 961.54
ACD/KOC (pH 7.4): 4751.25
Polar Surface Area: 17 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 223.7±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) = 4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 242.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 14.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.065 (Mean VP of Antoine & Grain methods)
 MP (exp database): 10 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 13.99
 log Kow used: 4.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.35E-004 atm-m3/mole
 Group Method: 8.88E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.127E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.18 (KowWin est)
 Log Kaw used: -1.586 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.766
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8835
 Biowin2 (Non-Linear Model) : 0.9741
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3660 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0977 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7271
 Biowin6 (MITI Non-Linear Model): 0.8746
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1165
 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): 8.35 Pa (0.0626 mm Hg)
 Log Koa (Koawin est ): 5.766
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.59E-007 
 Octanol/air (Koa) model: 1.43E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.3E-005 
 Mackay model : 2.88E-005 
 Octanol/air (Koa) model: 1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.5554 E-12 cm3/molecule-sec
 Half-Life = 0.609 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.311 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.09E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 536.9
 Log Koc: 2.730 

 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 = 1.522 (BCF = 33.29)
 log Kow used: 4.18 (estimated)

 Volatilization from Water:
 Henry LC: 0.000888 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.281 hours
 Half-Life from Model Lake : 138.7 hours (5.78 days)

 Removal In Wastewater Treatment:
 Total removal: 52.32 percent
 Total biodegradation: 0.32 percent
 Total sludge adsorption: 34.90 percent
 Total to Air: 17.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.9 14.6 1000 
 Water 20 208 1000 
 Soil 74.7 416 1000 
 Sediment 2.4 1.87e+003 0 
 Persistence Time: 264 hr




 

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