Butyl 2-ethylhexanoate C12H24O2 structure

C12H24O2 structure
Molecular Formula C12H24O2
Average mass 200.318 Da
Density 0.9±0.1 g/cm3
Boiling Point 231.9±8.0 °C at 760 mmHg
Flash Point 94.0±8.3 °C
Molar Refractivity 59.4±0.3 cm3
Polarizability 23.5±0.5 10-24cm3
Surface Tension 28.3±3.0 dyne/cm
Molar Volume 230.5±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1317 (estimated with error: 47) NIST Spectra mainlib_232052, replib_99994
    • Retention Index (Normal Alkane):

      1471 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; Start time: 15 min; CAS no: 68443630; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ha, J.K.; Lindsay, R.C., Mass spectra of butyl esters of volatile branched-chain and other fatty acids occurring in milkfat and meat lipids, J. Food Comp. Anal., 2, 1989, 118-131.) NIST Spectra nist ri
    • Retention Index (Linear):

      1281 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 68443630; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 231.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.0±8.3 °C
Index of Refraction: 1.429
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1431.66
ACD/KOC (pH 5.5): 6317.55
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1431.66
ACD/KOC (pH 7.4): 6317.55
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 230.5±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) = 4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 236.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): 1.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0544 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.064
 log Kow used: 4.72 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.5029 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: 3.88E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.528E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.72 (KowWin est)
 Log Kaw used: -1.036 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.756
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0432
 Biowin2 (Non-Linear Model) : 0.9996
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4934 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3258 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7564
 Biowin6 (MITI Non-Linear Model): 0.8960
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1498
 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): 6.91 Pa (0.0518 mm Hg)
 Log Koa (Koawin est ): 5.756
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.34E-007 
 Octanol/air (Koa) model: 1.4E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.57E-005 
 Mackay model : 3.47E-005 
 Octanol/air (Koa) model: 1.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.9354 E-12 cm3/molecule-sec
 Half-Life = 0.978 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.737 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.52E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 807.7
 Log Koc: 2.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.391E-003 L/mol-sec
 Kb Half-Life at pH 8: 15.790 years 
 Kb Half-Life at pH 7: 157.904 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.934 (BCF = 85.9)
 log Kow used: 4.72 (estimated)

 Volatilization from Water:
 Henry LC: 0.00388 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.658 hours
 Half-Life from Model Lake : 136.8 hours (5.698 days)

 Removal In Wastewater Treatment:
 Total removal: 80.79 percent
 Total biodegradation: 0.40 percent
 Total sludge adsorption: 55.37 percent
 Total to Air: 25.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.13 23.5 1000 
 Water 17.9 208 1000 
 Soil 71.1 416 1000 
 Sediment 6.92 1.87e+003 0 
 Persistence Time: 277 hr




 

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