2,4,6-Triisopropylphenol C15H24O structure

C15H24O structure
Molecular Formula C15H24O
Average mass 220.350 Da
Density 0.9±0.1 g/cm3
Boiling Point 274.4±9.0 °C at 760 mmHg
Flash Point 123.3±8.4 °C
Molar Refractivity 70.7±0.3 cm3
Polarizability 28.0±0.5 10-24cm3
Surface Tension 32.3±3.0 dyne/cm
Molar Volume 238.1±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 123.3±8.4 °C
Index of Refraction: 1.506
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2403.64
ACD/KOC (pH 5.5): 9154.24
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2403.34
ACD/KOC (pH 7.4): 9153.10
Polar Surface Area: 20 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 238.1±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) = 5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 299.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 75.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000227 (Modified Grain method)
 Subcooled liquid VP: 0.000681 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): 6.586
 log Kow used: 5.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8.0429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.12E-006 atm-m3/mole
 Group Method: 7.92E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.994E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.03 (KowWin est)
 Log Kaw used: -3.774 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.804
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9225
 Biowin2 (Non-Linear Model) : 0.9255
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5440 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3639 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1104
 Biowin6 (MITI Non-Linear Model): 0.0995
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0044
 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): 0.0908 Pa (0.000681 mm Hg)
 Log Koa (Koawin est ): 8.804
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.3E-005 
 Octanol/air (Koa) model: 0.000156 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00119 
 Mackay model : 0.00264 
 Octanol/air (Koa) model: 0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.8887 E-12 cm3/molecule-sec
 Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.157 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.364E+004
 Log Koc: 4.527 

 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 = 3.174 (BCF = 1492)
 log Kow used: 5.03 (estimated)

 Volatilization from Water:
 Henry LC: 7.92E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 111.3 hours (4.636 days)
 Half-Life from Model Lake : 1338 hours (55.76 days)

 Removal In Wastewater Treatment:
 Total removal: 78.66 percent
 Total biodegradation: 0.68 percent
 Total sludge adsorption: 77.90 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.311 10.3 1000 
 Water 11.2 900 1000 
 Soil 61 1.8e+003 1000 
 Sediment 27.4 8.1e+003 0 
 Persistence Time: 1.42e+003 hr




 

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