2-Ethylhexyl acrylate C11H20O2 structure

C11H20O2 structure
Molecular Formula C11H20O2
Average mass 184.275 Da
Density 0.9±0.1 g/cm3
Boiling Point 216.0±0.0 °C at 760 mmHg
Flash Point 79.4±0.0 °C
Molar Refractivity 54.5±0.3 cm3
Polarizability 21.6±0.5 10-24cm3
Surface Tension 28.0±3.0 dyne/cm
Molar Volume 209.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but polymerizes readily, so is usually inhibited with hydroquinoneor its monomethyl ether. Susceptible to hydrolysis. Combustible.Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 5660 mg kg-1, IPR-RAT LD50 1670 mg kg-1, IPR-MUS LD50 1326 mg kg-1, SKN-RBT LD50 8480 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      36/37-46 Alfa Aesar L03854
      37/38-43 Alfa Aesar L03854
      GHS07 Biosynth Q-200277
      H315; H317; H335 Biosynth Q-200277
      H315-H317-H335 Alfa Aesar L03854
      IRRITANT Alfa Aesar L03854
      P261; P280 Biosynth Q-200277
      P261-P280-P304+P340-P362-P405-P501a Alfa Aesar L03854
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L03854
      Warning Biosynth Q-200277
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L03854
  • Gas Chromatography
    • Retention Index (Kovats):

      1208 (estimated with error: 47) NIST Spectra mainlib_291558, replib_56002, replib_7791, replib_229121
      1215 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 200 C; CAS no: 103117; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      1192 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 103117; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1495 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 170 C; CAS no: 103117; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      1500 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 200 C; CAS no: 103117; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1224 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103117; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1215 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 103117; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air – Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      1224.2 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (10 min) ^ 5 0C/min -> 150 0C ^ 40 0C/min -> 250 0C (10 min); CAS no: 103117; Active phase: BP-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Raynor, M.W.; Waring, R.M.; Davies, I.L., The Analysis of Thermosetting Acrylic Polymers by Pyrolysis Capillary Gas Chromatography, J. Chromatogr. Sci., 25, 1987, 104-111.) NIST Spectra nist ri
      1228.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 103117; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moreno, A.O.; Dorantes, L.; Galindez, J.; Guzman, R.I., Effect of different extraction methods on fatty acids, volatile compounds, and physical and chemical properties of avocado (Persea americana Mill.) oil, J. Agric. Food Chem., 51, 2003, 2216-2221.) NIST Spectra nist ri
      1220 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 103117; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) NIST Spectra nist ri
      1494 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 103117; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 216.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.434
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 781.06
ACD/KOC (pH 5.5): 4094.33
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 781.06
ACD/KOC (pH 7.4): 4094.33
Polar Surface Area: 26 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 209.1±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) = 4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 216.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): -10.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.183 (Mean VP of Antoine & Grain methods)
 MP (exp database): -90 deg C
 BP (exp database): 213.5 deg C
 VP (exp database): 1.78E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 16.8
 log Kow used: 4.09 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 100 mg/L (25 deg C)
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 24.593 mg/L
 Wat Sol (Exper. database match) = 100.00
 Exper. Ref: CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.72E-004 atm-m3/mole
 Group Method: 6.00E-004 atm-m3/mole
 Exper Database: 4.32E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.641E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.09 (KowWin est)
 Log Kaw used: -1.753 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.843
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9424
 Biowin2 (Non-Linear Model) : 0.9982
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2305 (weeks )
 Biowin4 (Primary Survey Model) : 4.0799 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7234
 Biowin6 (MITI Non-Linear Model): 0.8610
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2746
 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): 23.7 Pa (0.178 mm Hg)
 Log Koa (Koawin est ): 5.843
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.26E-007 
 Octanol/air (Koa) model: 1.71E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.57E-006 
 Mackay model : 1.01E-005 
 Octanol/air (Koa) model: 1.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.1115 E-12 cm3/molecule-sec
 Half-Life = 0.532 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.382 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 7.34E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 429
 Log Koc: 2.632 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.330E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.651 years 
 Kb Half-Life at pH 7: 16.512 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.451 (BCF = 282.4)
 log Kow used: 4.09 (estimated)

 Volatilization from Water:
 Henry LC: 0.000432 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.225 hours
 Half-Life from Model Lake : 149 hours (6.209 days)

 Removal In Wastewater Treatment:
 Total removal: 43.05 percent
 Total biodegradation: 0.32 percent
 Total sludge adsorption: 32.01 percent
 Total to Air: 10.73 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.53 11.8 1000 
 Water 17.1 360 1000 
 Soil 78.8 720 1000 
 Sediment 2.64 3.24e+003 0 
 Persistence Time: 432 hr




 

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