ChemSpider 2D Image | 2-(2-Isobutoxyethoxy)ethanol | C8H18O3

2-(2-Isobutoxyethoxy)ethanol

  • Molecular FormulaC8H18O3
  • Average mass162.227 Da
  • Monoisotopic mass162.125595 Da
  • ChemSpider ID27277

More details:

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

18912-80-6 [RN]
2-(2-Isobutoxyethoxy)ethanol [ACD/IUPAC Name]
2-(2-Isobutoxyethoxy)ethanol [German] [ACD/IUPAC Name]
2-(2-Isobutoxyéthoxy)éthanol [French] [ACD/IUPAC Name]
242-665-1 [EINECS]
Diethylene glycol monoisobutyl ether
Ethanol, 2-[2-(2-methylpropoxy)ethoxy]- [ACD/Index Name]
2-(2-(2-Methylpropoxy)ethoxy)ethanol
2-[2-(2-methylpropoxy)ethoxy]ethanol
Ektasolve DIB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1739246 [DBID]
  • Gas Chromatography

    • Retention Index (Linear):

      1220.1 (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: 18912806; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 229.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.2±6.0 kJ/mol
Flash Point: 92.8±20.4 °C
Index of Refraction: 1.429
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 41.98
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 41.98
Polar Surface Area: 39 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 171.2±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0261  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  217 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.407e+005
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6705e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-009  atm-m3/mole
   Group Method:   5.35E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -7.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1343
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9833  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5908
   Biowin6 (MITI Non-Linear Model):   0.6723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2593
 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):  3.19 Pa (0.0239 mm Hg)
  Log Koa (Koawin est  ): 7.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-007 
       Octanol/air (Koa) model:  6.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-005 
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  0.000525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3166 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.394E+007  hours   (5.808E+005 days)
    Half-Life from Model Lake : 1.521E+008  hours   (6.336E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00125         6.53         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

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