Ethyl bromoacetate C4H7BrO2 structure

C4H7BrO2 structure
Molecular Formula C4H7BrO2
Average mass 167.001 Da
Density 1.5±0.1 g/cm3
Boiling Point 168.5±0.0 °C at 760 mmHg
Flash Point 47.8±0.0 °C
Molar Refractivity 30.1±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 33.8±3.0 dyne/cm
Molar Volume 111.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Combustible. Incompatible with strongoxidizing agents, water, strong acids. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-7/9-26-45 Alfa Aesar A10448
      10-26/27/28 Alfa Aesar A10448
      26/27/28 Alfa Aesar A10448
      6.1 Alfa Aesar A10448
      7/9-26-45 Alfa Aesar A10448
      Danger Alfa Aesar A10448
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A10448
      DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar A10448
      H300-H310-H330-H226 Alfa Aesar A10448
      P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar A10448
      Safety glasses, good ventilation, gloves. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      882 (estimated with error: 89) NIST Spectra mainlib_281841, replib_119052, replib_107317, replib_6349
      880 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 105362; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      873.4 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 105362; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101, J. Chromatogr., 244, 1982, 142-147.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      873.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 105362; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXIII. Separation of primary C1-C12 straight-chain alkanols and C1-C12 n-alkyl acetates, monobromoacetates, dibromoacetates and tribromoacetates, J. Chromatogr., 287, 1984, 399-406.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 168.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 47.8±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.33
ACD/KOC (pH 5.5): 99.31
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.33
ACD/KOC (pH 7.4): 99.31
Polar Surface Area: 26 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 111.2±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) = 1.21
 Log Kow (Exper. database match) = 1.12
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 153.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): -30.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.68 (Mean VP of Antoine & Grain methods)
 BP (exp database): 168.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7022
 log Kow used: 1.12 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.68E-005 atm-m3/mole
 Group Method: 4.77E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.257E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.12 (exp database)
 Log Kaw used: -2.960 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.080
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7960
 Biowin2 (Non-Linear Model) : 0.5680
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9993 (weeks )
 Biowin4 (Primary Survey Model) : 3.8711 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7550
 Biowin6 (MITI Non-Linear Model): 0.6161
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3394
 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): 204 Pa (1.53 mm Hg)
 Log Koa (Koawin est ): 4.080
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.47E-008 
 Octanol/air (Koa) model: 2.95E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.31E-007 
 Mackay model : 1.18E-006 
 Octanol/air (Koa) model: 2.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1824 E-12 cm3/molecule-sec
 Half-Life = 9.046 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 108.556 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.54E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 11.85
 Log Koc: 1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.051E+001 L/mol-sec
 Kb Half-Life at pH 8: 18.327 hours 
 Kb Half-Life at pH 7: 7.636 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.162 (BCF = 1.453)
 log Kow used: 1.12 (expkow database)

 Volatilization from Water:
 Henry LC: 4.77E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 17.18 hours
 Half-Life from Model Lake : 295.8 hours (12.32 days)

 Removal In Wastewater Treatment:
 Total removal: 4.36 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 2.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.7 217 1000 
 Water 40.5 360 1000 
 Soil 48.7 720 1000 
 Sediment 0.0833 3.24e+003 0 
 Persistence Time: 326 hr




 

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