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

C10H14O structure
Molecular Formula C10H14O
Average mass 150.218 Da
Density 1.0±0.1 g/cm3
Boiling Point 215.0±8.0 °C at 760 mmHg
Flash Point 81.1±0.0 °C
Molar Refractivity 46.6±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 36.4±3.0 dyne/cm
Molar Volume 152.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1184 (estimated with error: 41) NIST Spectra mainlib_232311, replib_285185, replib_131780, replib_156522, replib_114583
      1140.9 (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: 100867; 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
      1781 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 100867; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
    • Retention Index (Linear):

      1124.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 100867; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1126.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 100867; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1751.4 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 100867; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1753.9 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 100867; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) 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: 215.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 81.1±0.0 °C
Index of Refraction: 1.521
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: 2.06
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.37
ACD/KOC (pH 5.5): 410.08
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.37
ACD/KOC (pH 7.4): 410.08
Polar Surface Area: 20 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 152.8±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) = 2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 228.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 19.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0296 (Mean VP of Antoine & Grain methods)
 MP (exp database): 24 deg C
 BP (exp database): 215 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2029
 log Kow used: 2.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2706.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.09E-007 atm-m3/mole
 Group Method: 2.18E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.884E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.44 (KowWin est)
 Log Kaw used: -4.682 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.122
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6749
 Biowin2 (Non-Linear Model) : 0.8218
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6022 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4139 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3191
 Biowin6 (MITI Non-Linear Model): 0.2896
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0380
 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): 3.59 Pa (0.0269 mm Hg)
 Log Koa (Koawin est ): 7.122
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.36E-007 
 Octanol/air (Koa) model: 3.25E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.02E-005 
 Mackay model : 6.69E-005 
 Octanol/air (Koa) model: 0.00026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.5679 E-12 cm3/molecule-sec
 Half-Life = 1.118 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.415 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.86E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 63.74
 Log Koc: 1.804 

 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 = 1.177 (BCF = 15.03)
 log Kow used: 2.44 (estimated)

 Volatilization from Water:
 Henry LC: 2.18E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3293 hours (137.2 days)
 Half-Life from Model Lake : 3.603E+004 hours (1501 days)

 Removal In Wastewater Treatment:
 Total removal: 2.95 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.84 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 0.651 26.8 1000 
 Water 21.4 900 1000 
 Soil 77.8 1.8e+003 1000 
 Sediment 0.157 8.1e+003 0 
 Persistence Time: 1.1e+003 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 228.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 19.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0296 (Mean VP of Antoine & Grain methods)
 MP (exp database): 24 deg C
 BP (exp database): 215 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2029
 log Kow used: 2.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2706.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.09E-007 atm-m3/mole
 Group Method: 2.18E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.884E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.44 (KowWin est)
 Log Kaw used: -4.682 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.122
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6749
 Biowin2 (Non-Linear Model) : 0.8218
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6022 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4139 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3191
 Biowin6 (MITI Non-Linear Model): 0.2896
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0380
 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): 3.59 Pa (0.0269 mm Hg)
 Log Koa (Koawin est ): 7.122
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.36E-007 
 Octanol/air (Koa) model: 3.25E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.02E-005 
 Mackay model : 6.69E-005 
 Octanol/air (Koa) model: 0.00026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.5679 E-12 cm3/molecule-sec
 Half-Life = 1.118 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.415 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.86E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 63.74
 Log Koc: 1.804 

 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 = 1.177 (BCF = 15.03)
 log Kow used: 2.44 (estimated)

 Volatilization from Water:
 Henry LC: 2.18E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3293 hours (137.2 days)
 Half-Life from Model Lake : 3.603E+004 hours (1501 days)

 Removal In Wastewater Treatment:
 Total removal: 2.95 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.84 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 0.651 26.8 1000 
 Water 21.4 900 1000 
 Soil 77.8 1.8e+003 1000 
 Sediment 0.157 8.1e+003 0 
 Persistence Time: 1.1e+003 hr




 

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