UNII:WP2V9305A9 C13H24O2 structure

C13H24O2 structure
Molecular Formula C13H24O2
Average mass 212.329 Da
Density 0.9±0.1 g/cm3
Boiling Point 309.1±10.0 °C at 760 mmHg
Flash Point 126.5±16.4 °C
Molar Refractivity 61.9±0.3 cm3
Polarizability 24.5±0.5 10-24cm3
Surface Tension 31.1±3.0 dyne/cm
Molar Volume 230.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1702 (estimated with error: 47) NIST Spectra mainlib_237152
    • Retention Index (Linear):

      1786 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 7370925; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) NIST Spectra nist ri
      2565 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 7370925; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Yoshimura, Y.; Yoshimura, T.; Noda, K.; Osajima, Y., Volatile flavor compounds of sweetened condensed milk, J. Food Sci., 66(6), 2001, 804-807.) 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: 309.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 126.5±16.4 °C
Index of Refraction: 1.450
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 600.08
ACD/KOC (pH 5.5): 3390.36
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 600.08
ACD/KOC (pH 7.4): 3390.36
Polar Surface Area: 26 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 230.6±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) = 4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 326.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00044 (Modified Grain method)
 Subcooled liquid VP: 0.000481 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 13.39
 log Kow used: 4.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.5527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.31E-003 atm-m3/mole
 Group Method: 6.74E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.181E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.04 (KowWin est)
 Log Kaw used: -1.271 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.311
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9291
 Biowin2 (Non-Linear Model) : 0.9973
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1685 (weeks )
 Biowin4 (Primary Survey Model) : 4.0394 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8421
 Biowin6 (MITI Non-Linear Model): 0.9204
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4720
 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): 0.0641 Pa (0.000481 mm Hg)
 Log Koa (Koawin est ): 5.311
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.68E-005 
 Octanol/air (Koa) model: 5.02E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00169 
 Mackay model : 0.00373 
 Octanol/air (Koa) model: 4.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.6727 E-12 cm3/molecule-sec
 Half-Life = 0.605 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.263 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00271 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1621
 Log Koc: 3.210 

 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 = 1.411 (BCF = 25.77)
 log Kow used: 4.04 (estimated)

 Volatilization from Water:
 Henry LC: 0.000674 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.753 hours
 Half-Life from Model Lake : 152.2 hours (6.342 days)

 Removal In Wastewater Treatment:
 Total removal: 44.84 percent
 Total biodegradation: 0.28 percent
 Total sludge adsorption: 28.97 percent
 Total to Air: 15.58 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.91 14.5 1000 
 Water 16.5 360 1000 
 Soil 79.3 720 1000 
 Sediment 2.29 3.24e+003 0 
 Persistence Time: 425 hr




 

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