ChemSpider 2D Image | 2-Isopentoxyethanol | C7H16O2

2-Isopentoxyethanol

  • Molecular FormulaC7H16O2
  • Average mass132.201 Da
  • Monoisotopic mass132.115036 Da
  • ChemSpider ID459312

More details:

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

2-(3-Methylbutoxy)ethanol [ACD/IUPAC Name]
2-(3-Methylbutoxy)ethanol [German] [ACD/IUPAC Name]
2-(3-Méthylbutoxy)éthanol [French] [ACD/IUPAC Name]
2-Isopentoxyethanol
Ethanol, 2-(3-methylbutoxy)- [ACD/Index Name]
2-(3-methylbutoxy)ethan-1-ol
2-(3-Methyl-butoxy)-ethanol
7521-79-1 [RN]
Ethylene glycol monoisoamyl ether
Isoamyl cellosolve
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 177.9±8.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±6.0 kJ/mol
    Flash Point: 54.5±7.7 °C
    Index of Refraction: 1.422
    Molar Refractivity: 37.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.62
    ACD/KOC (pH 5.5): 87.43
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.62
    ACD/KOC (pH 7.4): 87.43
    Polar Surface Area: 29 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 29.1±3.0 dyne/cm
    Molar Volume: 148.3±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.21e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-007  atm-m3/mole
   Group Method:   3.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.784E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -5.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4960
   Biowin2 (Non-Linear Model)     :   0.2350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7767  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6293
   Biowin6 (MITI Non-Linear Model):   0.7796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4906
 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):  16.7 Pa (0.125 mm Hg)
  Log Koa (Koawin est  ): 6.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-007 
       Octanol/air (Koa) model:  4.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-006 
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  3.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9181 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.289
      Log Koc:  0.110 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.902E+004  hours   (792.4 days)
    Half-Life from Model Lake : 2.076E+005  hours   (8648 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.487           10.3         1000       
   Water     38.2            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 480 hr

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