2-Methyl-1-phenyl-1-propanol C10H14O structure

C10H14O structure
Molecular Formula C10H14O
Average mass 150.218 Da
Density 1.0±0.1 g/cm3
Boiling Point 219.8±8.0 °C at 760 mmHg
Flash Point 86.7±0.0 °C
Molar Refractivity 46.6±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 35.7±3.0 dyne/cm
Molar Volume 153.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20729
  • Gas Chromatography
    • Retention Index (Kovats):

      1190 (estimated with error: 41) NIST Spectra mainlib_114610, mainlib_238149
    • Retention Index (Normal Alkane):

      1291 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 611698; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1292 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 611698; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1912 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 611698; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1914 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 611698; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 219.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 86.7±0.0 °C
Index of Refraction: 1.517
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 29.98
ACD/KOC (pH 5.5): 396.94
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 29.98
ACD/KOC (pH 7.4): 396.94
Polar Surface Area: 20 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 153.9±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) = 2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 233.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 4.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.018 (Mean VP of Antoine & Grain methods)
 BP (exp database): 223 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2178
 log Kow used: 2.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.09E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.634E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.40 (KowWin est)
 Log Kaw used: -4.682 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.082
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9628
 Biowin2 (Non-Linear Model) : 0.9780
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0492 (weeks )
 Biowin4 (Primary Survey Model) : 3.7653 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4079
 Biowin6 (MITI Non-Linear Model): 0.4988
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4180
 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): 2.21 Pa (0.0166 mm Hg)
 Log Koa (Koawin est ): 7.082
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.36E-006 
 Octanol/air (Koa) model: 2.96E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.9E-005 
 Mackay model : 0.000108 
 Octanol/air (Koa) model: 0.000237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.8384 E-12 cm3/molecule-sec
 Half-Life = 0.675 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.104 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.87E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 75.38
 Log Koc: 1.877 

 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 = 0.499 (BCF = 3.158)
 log Kow used: 2.40 (estimated)

 Volatilization from Water:
 Henry LC: 5.09E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1411 hours (58.79 days)
 Half-Life from Model Lake : 1.55E+004 hours (645.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.87 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.74 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.24 16.2 1000 
 Water 26.8 360 1000 
 Soil 71.8 720 1000 
 Sediment 0.16 3.24e+003 0 
 Persistence Time: 470 hr




 

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