2-Methyl-4-phenyl-2-butanol C11H16O structure

C11H16O structure
Molecular Formula C11H16O
Average mass 164.244 Da
Density 1.0±0.1 g/cm3
Boiling Point 213.3±0.0 °C at 760 mmHg
Flash Point 106.7±14.5 °C
Molar Refractivity 51.2±0.3 cm3
Polarizability 20.3±0.5 10-24cm3
Surface Tension 36.1±3.0 dyne/cm
Molar Volume 169.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1283 (estimated with error: 41) NIST Spectra mainlib_232489, replib_69598, replib_285196, replib_161667
      1270.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 103059; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1282 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 103059; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126.) NIST Spectra nist ri
      1916 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 103059; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126.) 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: 213.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 106.7±14.5 °C
Index of Refraction: 1.517
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.26
ACD/KOC (pH 5.5): 700.30
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.26
ACD/KOC (pH 7.4): 700.30
Polar Surface Area: 20 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 169.3±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) = 2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 246.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 30.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00398 (Mean VP of Antoine & Grain methods)
 MP (exp database): 24.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 667.7
 log Kow used: 2.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 859.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.75E-007 atm-m3/mole
 Group Method: 3.08E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.288E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.93 (KowWin est)
 Log Kaw used: -4.559 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.489
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6682
 Biowin2 (Non-Linear Model) : 0.7907
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5712 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3937 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3267
 Biowin6 (MITI Non-Linear Model): 0.2947
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0121
 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): 0.512 Pa (0.00384 mm Hg)
 Log Koa (Koawin est ): 7.489
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.86E-006 
 Octanol/air (Koa) model: 7.57E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000212 
 Mackay model : 0.000469 
 Octanol/air (Koa) model: 0.000605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.5330 E-12 cm3/molecule-sec
 Half-Life = 0.927 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.129 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00034 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 117.6
 Log Koc: 2.070 

 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 = 1.555 (BCF = 35.91)
 log Kow used: 2.93 (estimated)

 Volatilization from Water:
 Henry LC: 3.08E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2438 hours (101.6 days)
 Half-Life from Model Lake : 2.67E+004 hours (1112 days)

 Removal In Wastewater Treatment:
 Total removal: 5.15 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.02 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.592 22.3 1000 
 Water 18.2 900 1000 
 Soil 80.8 1.8e+003 1000 
 Sediment 0.356 8.1e+003 0 
 Persistence Time: 1.14e+003 hr




 

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