oxooctanoic acid C8H14O3 structure

Flashcard maker : Cindy Krause

Molecular Formula C8H14O3
Average mass 158.195 Da
Density 1.0┬▒0.1 g/cm3
Boiling Point 236.6┬▒9.0 °C at 760 mmHg
Flash Point 111.2┬▒15.2 °C
Molar Refractivity 40.7┬▒0.3 cm3
Polarizability 16.1┬▒0.5 10-24cm3
Surface Tension 37.6┬▒3.0 dyne/cm
Molar Volume 152.3┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1309 (estimated with error: 89) NIST Spectra mainlib_353152

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

Density: 1.0┬▒0.1 g/cm3
Boiling Point: 236.6┬▒9.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.1┬▒6.0 kJ/mol
Flash Point: 111.2┬▒15.2 °C
Index of Refraction: 1.447
Molar Refractivity: 40.7┬▒0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 16.1┬▒0.5 10-24cm3
Surface Tension: 37.6┬▒3.0 dyne/cm
Molar Volume: 152.3┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 278.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 71.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00226 (Modified Grain method)
 Subcooled liquid VP: 0.00622 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): 1.597e+004
 log Kow used: 1.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6956.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.99E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.946E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.21 (KowWin est)
 Log Kaw used: -6.435 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.645
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8534
 Biowin2 (Non-Linear Model) : 0.9626
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5125 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2741 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6702
 Biowin6 (MITI Non-Linear Model): 0.7791
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7555
 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): 0.829 Pa (0.00622 mm Hg)
 Log Koa (Koawin est ): 7.645
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.62E-006 
 Octanol/air (Koa) model: 1.08E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000131 
 Mackay model : 0.000289 
 Octanol/air (Koa) model: 0.000866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.0042 E-12 cm3/molecule-sec
 Half-Life = 1.069 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.830 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00021 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 1.21 (estimated)

 Volatilization from Water:
 Henry LC: 8.99E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.192E+004 hours (3413 days)
 Half-Life from Model Lake : 8.937E+005 hours (3.724E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.277 25.7 1000 
 Water 30.3 208 1000 
 Soil 69.4 416 1000 
 Sediment 0.06 1.87e+003 0 
 Persistence Time: 389 hr




 

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