2-Methylbutanoic anhydride C10H18O3 structure

Flashcard maker : Marguerite Castillo

Molecular Formula C10H18O3
Average mass 186.248 Da
Density 1.0±0.1 g/cm3
Boiling Point 259.5±0.0 °C at 760 mmHg
Flash Point 90.0±0.0 °C
Molar Refractivity 50.1±0.3 cm3
Polarizability 19.9±0.5 10-24cm3
Surface Tension 29.6±3.0 dyne/cm
Molar Volume 195.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      92-95 °C / 12 mm (234.4953-238.5584 °C / 760 mmHg)
      Oakwood
      [038361]
    • Experimental Flash Point:

      100 °C Oakwood
      [038361]
    • Experimental Gravity:

      0.931 g/mL Oakwood
      [038361]
      0.931 g/l Fluorochem 038361

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

Density: 1.0±0.1 g/cm3
Boiling Point: 259.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 90.0±0.0 °C
Index of Refraction: 1.427
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.96
ACD/KOC (pH 5.5): 296.66
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.96
ACD/KOC (pH 7.4): 296.66
Polar Surface Area: 43 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 195.0±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) = 2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 165.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.92 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 649.3
 log Kow used: 2.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1797.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.95E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.247E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.22 (KowWin est)
 Log Kaw used: -2.098 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.318
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6589
 Biowin2 (Non-Linear Model) : 0.5900
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7876 (weeks )
 Biowin4 (Primary Survey Model) : 3.5790 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1572
 Biowin6 (MITI Non-Linear Model): 0.1077
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2381
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 233 Pa (1.75 mm Hg)
 Log Koa (Koawin est ): 4.318
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.29E-008 
 Octanol/air (Koa) model: 5.11E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.64E-007 
 Mackay model : 1.03E-006 
 Octanol/air (Koa) model: 4.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.4462 E-12 cm3/molecule-sec
 Half-Life = 2.406 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.868 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.46E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 26.68
 Log Koc: 1.426 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.595E+003 L/mol-sec
 Kb Half-Life at pH 8: 7.241 minutes
 Kb Half-Life at pH 7: 1.207 hours 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.011 (BCF = 10.26)
 log Kow used: 2.22 (estimated)

 Volatilization from Water:
 Henry LC: 0.000195 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.49 hours
 Half-Life from Model Lake : 174.3 hours (7.264 days)

 Removal In Wastewater Treatment:
 Total removal: 10.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.25 percent
 Total to Air: 8.57 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.11 57.7 1000 
 Water 27.3 360 1000 
 Soil 65.4 720 1000 
 Sediment 0.126 3.24e+003 0 
 Persistence Time: 334 hr




 

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