Ethyl 3-methyl-2-oxobutanoate C7H12O3 structure

C7H12O3 structure
Molecular Formula C7H12O3
Average mass 144.168 Da
Density 1.0±0.1 g/cm3
Boiling Point 174.7±0.0 °C at 760 mmHg
Flash Point 43.3±0.0 °C
Molar Refractivity 36.2±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 29.4±3.0 dyne/cm
Molar Volume 145.1±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 174.7±0.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 43.3±0.0 °C
Index of Refraction: 1.414
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.09
ACD/KOC (pH 5.5): 111.59
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.09
ACD/KOC (pH 7.4): 111.59
Polar Surface Area: 43 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 145.1±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) = 0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 177.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): -18.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.09 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.366e+004
 log Kow used: 0.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.63E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.143E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.44 (KowWin est)
 Log Kaw used: -4.176 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.616
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8531
 Biowin2 (Non-Linear Model) : 0.9936
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0208 (weeks )
 Biowin4 (Primary Survey Model) : 3.8687 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6269
 Biowin6 (MITI Non-Linear Model): 0.7681
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6294
 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): 132 Pa (0.993 mm Hg)
 Log Koa (Koawin est ): 4.616
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.27E-008 
 Octanol/air (Koa) model: 1.01E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.18E-007 
 Mackay model : 1.81E-006 
 Octanol/air (Koa) model: 8.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.1775 E-12 cm3/molecule-sec
 Half-Life = 2.560 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 30.725 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.32E-006 (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: 0.44 (estimated)

 Volatilization from Water:
 Henry LC: 1.63E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 432.5 hours (18.02 days)
 Half-Life from Model Lake : 4819 hours (200.8 days)

 Removal In Wastewater Treatment:
 Total removal: 1.95 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.24 61.4 1000 
 Water 44.8 360 1000 
 Soil 50.9 720 1000 
 Sediment 0.084 3.24e+003 0 
 Persistence Time: 370 hr




 

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