Butyl 2-ethyl-4-methylpentanoate C12H24O2 structure

Flashcard maker : Viola Marenco

C12H24O2 structure
Molecular Formula C12H24O2
Average mass 200.318 Da
Density 0.9±0.1 g/cm3
Boiling Point 222.0±8.0 °C at 760 mmHg
Flash Point 91.8±5.4 °C
Molar Refractivity 59.3±0.3 cm3
Polarizability 23.5±0.5 10-24cm3
Surface Tension 27.6±3.0 dyne/cm
Molar Volume 230.9±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.9±0.1 g/cm3
Boiling Point: 222.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 91.8±5.4 °C
Index of Refraction: 1.428
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1004.57
ACD/KOC (pH 5.5): 4902.48
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1004.57
ACD/KOC (pH 7.4): 4902.48
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 230.9±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) = 4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 225.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -8.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.097 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.696
 log Kow used: 4.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12.574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.25E-003 atm-m3/mole
 Group Method: 4.66E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.444E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.65 (KowWin est)
 Log Kaw used: -1.036 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.686
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9348
 Biowin2 (Non-Linear Model) : 0.9977
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1950 (weeks )
 Biowin4 (Primary Survey Model) : 4.0567 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6073
 Biowin6 (MITI Non-Linear Model): 0.7711
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1702
 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): 12.1 Pa (0.091 mm Hg)
 Log Koa (Koawin est ): 5.686
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.47E-007 
 Octanol/air (Koa) model: 1.19E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.93E-006 
 Mackay model : 1.98E-005 
 Octanol/air (Koa) model: 9.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.9270 E-12 cm3/molecule-sec
 Half-Life = 0.979 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.746 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.44E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 677
 Log Koc: 2.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.095E-004 L/mol-sec
 Kb Half-Life at pH 8: 200.628 years 
 Kb Half-Life at pH 7: 2006.281 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.877 (BCF = 754.1)
 log Kow used: 4.65 (estimated)

 Volatilization from Water:
 Henry LC: 0.00466 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.622 hours
 Half-Life from Model Lake : 136.4 hours (5.682 days)

 Removal In Wastewater Treatment:
 Total removal: 81.21 percent
 Total biodegradation: 0.36 percent
 Total sludge adsorption: 51.01 percent
 Total to Air: 29.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.83 23.5 1000 
 Water 14.2 360 1000 
 Soil 75.4 720 1000 
 Sediment 7.56 3.24e+003 0 
 Persistence Time: 439 hr




 

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