Di-tert-butyl peroxide C8H18O2 structure

C8H18O2 structure
Molecular Formula C8H18O2
Average mass 146.227 Da
Density 0.8±0.1 g/cm3
Boiling Point 111.0±0.0 °C at 760 mmHg
Flash Point 29.7±25.6 °C
Molar Refractivity 42.5±0.3 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 23.0±3.0 dyne/cm
Molar Volume 173.4±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 111.0±0.0 °C at 760 mmHg
Vapour Pressure: 27.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: 29.7±25.6 °C
Index of Refraction: 1.405
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.32
ACD/KOC (pH 5.5): 1123.91
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.32
ACD/KOC (pH 7.4): 1123.91
Polar Surface Area: 18 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 173.4±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) = 3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 121.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 27.4 (Mean VP of Antoine & Grain methods)
 MP (exp database): -40 deg C
 BP (exp database): 111 deg C
 VP (exp database): 2.51E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 89.51
 log Kow used: 3.45 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 100 mg/L ( deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 214.75 mg/L
 Wat Sol (Exper. database match) = 100.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E-002 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.83E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.890E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.45 (KowWin est)
 Log Kaw used: 0.295 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.155
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3101
 Biowin2 (Non-Linear Model) : 0.0749
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4518 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3299 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4148
 Biowin6 (MITI Non-Linear Model): 0.3140
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3098
 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): 3.35E+003 Pa (25.1 mm Hg)
 Log Koa (Koawin est ): 3.155
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.96E-010 
 Octanol/air (Koa) model: 3.51E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.24E-008 
 Mackay model : 7.17E-008 
 Octanol/air (Koa) model: 2.81E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.0037 E-12 cm3/molecule-sec
 Half-Life = 10.657 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.2E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 725.3
 Log Koc: 2.861 

 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 = 1.955 (BCF = 90.15)
 log Kow used: 3.45 (estimated)

 Volatilization from Water:
 Henry LC: 0.0483 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.249 hours
 Half-Life from Model Lake : 115 hours (4.792 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.16 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 6.53 percent
 Total to Air: 88.59 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 33.9 256 1000 
 Water 40.1 900 1000 
 Soil 23.4 1.8e+003 1000 
 Sediment 2.58 8.1e+003 0 
 Persistence Time: 195 hr




 

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