ChemSpider 2D Image | Butyldiglycol acetate | C10H20O4

Butyldiglycol acetate

  • Molecular FormulaC10H20O4
  • Average mass204.263 Da
  • Monoisotopic mass204.136154 Da
  • ChemSpider ID29028

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

124-17-4 [RN]
2-(2-Butoxyethoxy) ethyl acetate
2-(2-Butoxyethoxy)ethyl acetate [ACD/IUPAC Name]
2-(2-butoxyethoxy)ethyl ethanoate
2-(2-Butoxyethoxy)ethyl-acetat [German] [ACD/IUPAC Name]
2-(2-Butoxyethoxy)ethylester kyseliny octove [Czech]
204-685-9 [EINECS]
Acétate de 2-(2-butoxyéthoxy)éthyle [French] [ACD/IUPAC Name]
Butyldiglycol acetate
DE Acetate [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U6UTS77LXB [DBID]
32260_FLUKA [DBID]
537535_SIAL [DBID]
AI3-00170 [DBID]
BRN 1771533 [DBID]
HSDB 334 [DBID]
NSC 5175 [DBID]
NSC5175 [DBID]
NSC6570 [DBID]
UNII:U6UTS77LXB [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a slight fruity smell OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may be light sensitive. Combustible. Incompatible with strong oxidizing agents, acids, strong bases. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 6500 mg kg-1, ORL-MUS LD50 6600 mg kg-1, ORL-RBT LD50 2600 mg kg-1, SKN-RBT LD50 15000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      19-36 Alfa Aesar A16065
      23-26 Alfa Aesar A16065
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16065
      H319-EUH019 Alfa Aesar A16065
      Minimize exposure. OU Chemical Safety Data (No longer updated) More details
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar A16065
      Warning Alfa Aesar A16065
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A16065
  • Gas Chromatography
    • Retention Index (Kovats):

      1334 (estimated with error: 89) NIST Spectra mainlib_351935, replib_73356, replib_228692
    • Retention Index (Normal Alkane):

      1355.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 340 C; CAS no: 124174; Active phase: DB-1HT; Carrier gas: He; Data type: Normal alkane RI; Authors: Komarek, K.; Pitthard, V.; Kostrubanicova, E.; Skvarenina, S.; Hoffmann, J., Capillary gas chromatography-mass spectrometry of lower oxyethylenated aliphatic alcohols, J. Chromatogr. A, 773, 1997, 219-226.) NIST Spectra nist ri
      1365.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 124174; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and quantitative determination of solvent formulations in automotive paints, J. Coat. Technol., 60(762), 1988, 45-50.) NIST Spectra nist ri
      1350 (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: 124174; 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
    • Retention Index (Linear):

      1361.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 124174; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1408.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 5.5 K/min; Start T: 50 C; End T: 350 C; CAS no: 124174; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Komarek, K.; Richter, P.; Hoffmann, J., Capillary gas chromatography of n-butyl and isobutyl-, n-amyl and isoamyl polyethylene glycol ethers and their derivatives, J. Chromatogr. A, 800, 1998, 305-315.) NIST Spectra nist ri
      1366 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 124174; Active phase: DB-5; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and Quantitative Determination of Solvent Formulations in Automotive Paints, J. Chromatogr. Sci., 25, 1987, 418-423.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 245.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 106.9±20.4 °C
Index of Refraction: 1.425
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.20
ACD/KOC (pH 5.5): 128.50
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.20
ACD/KOC (pH 7.4): 128.50
Polar Surface Area: 45 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 209.8±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0355  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -32 deg C
    BP  (exp database):  245 deg C
    VP  (exp database):  4.00E-02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3243
       log Kow used: 1.30 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.1e+004 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19173 mg/L
    Wat Sol (Exper. database match) =  31000.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-008  atm-m3/mole
   Group Method:   1.44E-009  atm-m3/mole
   Exper Database: 1.65E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.942E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -5.171  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2382
   Biowin2 (Non-Linear Model)     :   0.3042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1690  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0316  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7979
   Biowin6 (MITI Non-Linear Model):   0.8706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1985
 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):  5.33 Pa (0.04 mm Hg)
  Log Koa (Koawin est  ): 6.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E-007 
       Octanol/air (Koa) model:  7.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-005 
       Mackay model           :  4.5E-005 
       Octanol/air (Koa) model:  5.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2484 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.632E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.478  days   
  Kb Half-Life at pH 7:     304.777  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.299 (BCF = 1.991)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       5073  hours   (211.4 days)
    Half-Life from Model Lake : 5.546E+004  hours   (2311 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.719           7.28         1000       
   Water     39              360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0849          3.24e+003    0          
     Persistence Time: 404 hr




                    

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