1-(4-Biphenylyl)ethanol C14H14O structure

C14H14O structure
Molecular Formula C14H14O
Average mass 198.260 Da
Density 1.1±0.1 g/cm3
Boiling Point 340.4±21.0 °C at 760 mmHg
Flash Point 148.6±17.8 °C
Molar Refractivity 61.9±0.3 cm3
Polarizability 24.6±0.5 10-24cm3
Surface Tension 41.9±3.0 dyne/cm
Molar Volume 185.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 148.6±17.8 °C
Index of Refraction: 1.581
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.93
ACD/KOC (pH 5.5): 1032.20
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.93
ACD/KOC (pH 7.4): 1032.20
Polar Surface Area: 20 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 185.8±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) = 3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 340.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 85.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.57E-006 (Modified Grain method)
 Subcooled liquid VP: 9.73E-006 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): 238.9
 log Kow used: 3.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 108.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.22E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.806E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.26 (KowWin est)
 Log Kaw used: -6.042 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.302
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9400
 Biowin2 (Non-Linear Model) : 0.9573
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9430 (weeks )
 Biowin4 (Primary Survey Model) : 3.6960 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3481
 Biowin6 (MITI Non-Linear Model): 0.3035
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2817
 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): 0.0013 Pa (9.73E-006 mm Hg)
 Log Koa (Koawin est ): 9.302
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00231 
 Octanol/air (Koa) model: 0.000492 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0771 
 Mackay model : 0.156 
 Octanol/air (Koa) model: 0.0379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.5609 E-12 cm3/molecule-sec
 Half-Life = 0.735 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.815 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 933.7
 Log Koc: 2.970 

 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 = 1.158 (BCF = 14.39)
 log Kow used: 3.26 (estimated)

 Volatilization from Water:
 Henry LC: 2.22E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.714E+004 hours (1547 days)
 Half-Life from Model Lake : 4.052E+005 hours (1.689E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 8.62 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.47 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 0.314 17.6 1000 
 Water 18.2 360 1000 
 Soil 80.9 720 1000 
 Sediment 0.501 3.24e+003 0 
 Persistence Time: 681 hr




 

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