1-Phenyl-2-butyn-1-ol C10H10O structure

C10H10O structure
Molecular Formula C10H10O
Average mass 146.186 Da
Density 1.1±0.1 g/cm3
Boiling Point 276.1±28.0 °C at 760 mmHg
Flash Point 128.4±17.0 °C
Molar Refractivity 44.6±0.3 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 46.3±3.0 dyne/cm
Molar Volume 136.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 276.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 128.4±17.0 °C
Index of Refraction: 1.566
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.05
ACD/KOC (pH 5.5): 253.85
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.05
ACD/KOC (pH 7.4): 253.85
Polar Surface Area: 20 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 136.8±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) = 1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 257.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000957 (Modified Grain method)
 Subcooled liquid VP: 0.00203 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): 8011
 log Kow used: 1.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5778.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Alcohols
 Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.17E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.298E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.76 (KowWin est)
 Log Kaw used: -5.887 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.647
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9648
 Biowin2 (Non-Linear Model) : 0.9792
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0581 (weeks )
 Biowin4 (Primary Survey Model) : 3.7712 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4701
 Biowin6 (MITI Non-Linear Model): 0.5479
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6634
 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): 0.271 Pa (0.00203 mm Hg)
 Log Koa (Koawin est ): 7.647
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.11E-005 
 Octanol/air (Koa) model: 1.09E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0004 
 Mackay model : 0.000886 
 Octanol/air (Koa) model: 0.00087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.6919 E-12 cm3/molecule-sec
 Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.317 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.000643 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 88.09
 Log Koc: 1.945 

 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 = 0.005 (BCF = 1.012)
 log Kow used: 1.76 (estimated)

 Volatilization from Water:
 Henry LC: 3.17E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.233E+004 hours (930.5 days)
 Half-Life from Model Lake : 2.437E+005 hours (1.016E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.08 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.98 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 0.339 6.63 1000 
 Water 29.8 360 1000 
 Soil 69.7 720 1000 
 Sediment 0.0841 3.24e+003 0 
 Persistence Time: 517 hr




 

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