Phenylethyl cyclohexyl ether C14H20O structure

C14H20O structure
Molecular Formula C14H20O
Average mass 204.308 Da
Density 1.0±0.1 g/cm3
Boiling Point 279.4±9.0 °C at 760 mmHg
Flash Point 117.4±14.4 °C
Molar Refractivity 63.4±0.4 cm3
Polarizability 25.2±0.5 10-24cm3
Surface Tension 34.9±5.0 dyne/cm
Molar Volume 210.2±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 279.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 117.4±14.4 °C
Index of Refraction: 1.516
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1676.14
ACD/KOC (pH 5.5): 7072.27
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1676.14
ACD/KOC (pH 7.4): 7072.27
Polar Surface Area: 9 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 34.9±5.0 dyne/cm
Molar Volume: 210.2±5.0 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) = 4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 279.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 23.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00556 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.432
 log Kow used: 4.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 38.225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.68E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.324E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.46 (KowWin est)
 Log Kaw used: -2.163 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.623
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4310
 Biowin2 (Non-Linear Model) : 0.1790
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7610 (weeks )
 Biowin4 (Primary Survey Model) : 3.5481 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2486
 Biowin6 (MITI Non-Linear Model): 0.1759
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2872
 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): 0.779 Pa (0.00584 mm Hg)
 Log Koa (Koawin est ): 6.623
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.85E-006 
 Octanol/air (Koa) model: 1.03E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000139 
 Mackay model : 0.000308 
 Octanol/air (Koa) model: 8.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.5961 E-12 cm3/molecule-sec
 Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.086 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000224 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1874
 Log Koc: 3.273 

 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 = 2.736 (BCF = 544.2)
 log Kow used: 4.46 (estimated)

 Volatilization from Water:
 Henry LC: 0.000168 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.44 hours
 Half-Life from Model Lake : 190.1 hours (7.921 days)

 Removal In Wastewater Treatment:
 Total removal: 56.16 percent
 Total biodegradation: 0.49 percent
 Total sludge adsorption: 52.28 percent
 Total to Air: 3.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.738 6.17 1000 
 Water 18.1 360 1000 
 Soil 74.8 720 1000 
 Sediment 6.34 3.24e+003 0 
 Persistence Time: 461 hr




 

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