Methyl 3-methylhexanoate C8H16O2 structure

C8H16O2 structure
Molecular Formula C8H16O2
Average mass 144.211 Da
Density 0.9±0.1 g/cm3
Boiling Point 156.3±8.0 °C at 760 mmHg
Flash Point 46.7±8.3 °C
Molar Refractivity 40.8±0.3 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 26.3±3.0 dyne/cm
Molar Volume 164.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 156.3±8.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 46.7±8.3 °C
Index of Refraction: 1.411
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.73
ACD/KOC (pH 5.5): 528.56
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.73
ACD/KOC (pH 7.4): 528.56
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 164.4±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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 157.09 (Adapted Stein & Brown method)
Melting Pt (deg C): -43.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.88 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 356.7
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 759.6 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.23E-004 atm-m3/mole
Group Method: 7.92E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.532E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -1.529 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.289
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): 3.0207 (weeks )
Biowin4 (Primary Survey Model) : 3.8686 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7256
Biowin6 (MITI Non-Linear Model): 0.8865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6813
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): 351 Pa (2.63 mm Hg)
Log Koa (Koawin est ): 4.289
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.56E-009 
Octanol/air (Koa) model: 4.78E-009 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.09E-007 
Mackay model : 6.84E-007 
Octanol/air (Koa) model: 3.82E-007 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.4052 E-12 cm3/molecule-sec
Half-Life = 1.670 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.039 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 65.27
Log Koc: 1.815 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec
Kb Half-Life at pH 8: 1.231 years 
Kb Half-Life at pH 7: 12.311 years 
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.421 (BCF = 26.39)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 0.000792 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.113 hours
Half-Life from Model Lake : 123.8 hours (5.156 days)
Removal In Wastewater Treatment:
Total removal: 27.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 3.37 percent
Total to Air: 24.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.95 40.1 1000 
Water 23.1 360 1000 
Soil 69.7 720 1000 
Sediment 0.25 3.24e+003 0 
Persistence Time: 308 hr

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