ChemSpider 2D Image | 2-(4-tert-Butylphenoxy)ethanol | C12H18O2


  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID12311

More details:

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

2-[4-(2-Methyl-2-propanyl)phenoxy]ethanol [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenoxy]ethanol [German] [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)phénoxy]éthanol [French] [ACD/IUPAC Name]
211-929-8 [EINECS]
Ethanol, 2- (p-tert-butylphenoxy)-
Ethanol, 2-(4-(1,1-dimethylethyl)phenoxy)-

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

AI3-00033 [DBID]
AIDS017825 [DBID]
AIDS-017825 [DBID]
MFCD00020598 [DBID]
NSC 2176 [DBID]
NSC2176 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1539 (estimated with error: 89) NIST Spectra mainlib_8475
    • Retention Index (Linear):

      1519.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 713462; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 298.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 120.7±16.9 °C
Index of Refraction: 1.504
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.80
ACD/KOC (pH 5.5): 1249.56
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.80
ACD/KOC (pH 7.4): 1249.56
Polar Surface Area: 29 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 194.1±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000208 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  407.2
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  478.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-008  atm-m3/mole
   Group Method:   1.47E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.292E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -5.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7618
   Biowin2 (Non-Linear Model)     :   0.8691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6911
   Biowin6 (MITI Non-Linear Model):   0.7390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2442
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0277 Pa (0.000208 mm Hg)
  Log Koa (Koawin est  ): 8.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.000154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00389 
       Mackay model           :  0.00858 
       Octanol/air (Koa) model:  0.0122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4682 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.48
      Log Koc:  1.937 

 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 = 0.967 (BCF = 9.278)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5553  hours   (231.4 days)
    Half-Life from Model Lake : 6.069E+004  hours   (2529 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.232           6.85         1000       
   Water     18.2            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.423           8.1e+003     0          
     Persistence Time: 1.12e+003 hr


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