3,5-di-t-Butyl-4-hydroxyanisole C15H24O2 structure

C15H24O2 structure
Molecular Formula C15H24O2
Average mass 236.350 Da
Density 1.0±0.1 g/cm3
Boiling Point 297.5±40.0 °C at 760 mmHg
Flash Point 78.8±12.3 °C
Molar Refractivity 71.6±0.3 cm3
Polarizability 28.4±0.5 10-24cm3
Surface Tension 30.2±3.0 dyne/cm
Molar Volume 245.2±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 297.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 78.8±12.3 °C
Index of Refraction: 1.496
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1774.53
ACD/KOC (pH 5.5): 7367.00
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1774.52
ACD/KOC (pH 7.4): 7366.98
Polar Surface Area: 29 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 245.2±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) = 4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 311.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): 95.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.05E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000337 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): 13.56
 log Kow used: 4.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17.515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.21E-007 atm-m3/mole
 Group Method: 2.56E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.617E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.56 (KowWin est)
 Log Kaw used: -5.044 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.604
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5149
 Biowin2 (Non-Linear Model) : 0.3459
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2509 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3167 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4230
 Biowin6 (MITI Non-Linear Model): 0.2121
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3215
 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): 0.0449 Pa (0.000337 mm Hg)
 Log Koa (Koawin est ): 9.604
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.68E-005 
 Octanol/air (Koa) model: 0.000986 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00241 
 Mackay model : 0.00531 
 Octanol/air (Koa) model: 0.0731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 73.8288 E-12 cm3/molecule-sec
 Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.739 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00386 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.012E+004
 Log Koc: 4.005 

 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 = 2.363 (BCF = 230.8)
 log Kow used: 4.56 (estimated)

 Volatilization from Water:
 Henry LC: 2.56E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 353.2 hours (14.72 days)
 Half-Life from Model Lake : 3982 hours (165.9 days)

 Removal In Wastewater Treatment:
 Total removal: 59.18 percent
 Total biodegradation: 0.54 percent
 Total sludge adsorption: 58.58 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.134 3.48 1000 
 Water 14.8 900 1000 
 Soil 72.3 1.8e+003 1000 
 Sediment 12.7 8.1e+003 0 
 Persistence Time: 1.2e+003 hr


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