Methyl 6-oxohexanoate C7H12O3 structure

C7H12O3 structure
Molecular Formula C7H12O3
Average mass 144.168 Da
Density 1.0±0.1 g/cm3
Boiling Point 189.4±23.0 °C at 760 mmHg
Flash Point 71.0±22.7 °C
Molar Refractivity 36.4±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 31.9±3.0 dyne/cm
Molar Volume 144.9±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 189.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 71.0±22.7 °C
Index of Refraction: 1.417
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.19
ACD/KOC (pH 5.5): 79.79
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.19
ACD/KOC (pH 7.4): 79.79
Polar Surface Area: 43 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 144.9±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) = 0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 201.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): -8.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.333 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.517e+004
 log Kow used: 0.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 41763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.78E-007 atm-m3/mole
 Group Method: 6.58E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.164E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.85 (KowWin est)
 Log Kaw used: -4.811 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.661
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1377
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0431 (weeks )
 Biowin4 (Primary Survey Model) : 4.0653 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.2364
 Biowin6 (MITI Non-Linear Model): 0.9950
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1549
 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): 40.7 Pa (0.305 mm Hg)
 Log Koa (Koawin est ): 5.661
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.38E-008 
 Octanol/air (Koa) model: 1.12E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.66E-006 
 Mackay model : 5.9E-006 
 Octanol/air (Koa) model: 9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.0887 E-12 cm3/molecule-sec
 Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.570 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.28E-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]:
 Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec
 Kb Half-Life at pH 8: 120.916 days 
 Kb Half-Life at pH 7: 3.310 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.85 (estimated)

 Volatilization from Water:
 Henry LC: 6.58E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.069E+004 hours (445.2 days)
 Half-Life from Model Lake : 1.167E+005 hours (4861 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 0.653 9.14 1000 
 Water 40.8 360 1000 
 Soil 58.4 720 1000 
 Sediment 0.0797 3.24e+003 0 
 Persistence Time: 432 hr




 

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