1-(2,2-Dimethylpropoxy)-2,2-dimethylpropane C10H22O structure

C10H22O structure
Molecular Formula C10H22O
Average mass 158.281 Da
Density 0.8±0.1 g/cm3
Boiling Point 155.8±8.0 °C at 760 mmHg
Flash Point 36.4±10.2 °C
Molar Refractivity 50.1±0.3 cm3
Polarizability 19.8±0.5 10-24cm3
Surface Tension 23.4±3.0 dyne/cm
Molar Volume 200.1±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 155.8±8.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 36.4±10.2 °C
Index of Refraction: 1.415
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 240.93
ACD/KOC (pH 5.5): 1764.27
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 240.93
ACD/KOC (pH 7.4): 1764.27
Polar Surface Area: 9 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 200.1±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) = 3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 143.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.81 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 41.73
 log Kow used: 3.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 368.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.32E-003 atm-m3/mole
 Group Method: 1.04E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.399E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.77 (KowWin est)
 Log Kaw used: -0.468 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.238
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0430
 Biowin2 (Non-Linear Model) : 0.0022
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4165 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3027 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4792
 Biowin6 (MITI Non-Linear Model): 0.4067
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5151
 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): 836 Pa (6.27 mm Hg)
 Log Koa (Koawin est ): 4.238
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.59E-009 
 Octanol/air (Koa) model: 4.25E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.3E-007 
 Mackay model : 2.87E-007 
 Octanol/air (Koa) model: 3.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.0193 E-12 cm3/molecule-sec
 Half-Life = 0.712 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.546 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.08E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 72.79
 Log Koc: 1.862 

 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 = 2.206 (BCF = 160.6)
 log Kow used: 3.77 (estimated)

 Volatilization from Water:
 Henry LC: 0.0104 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.355 hours
 Half-Life from Model Lake : 120.3 hours (5.011 days)

 Removal In Wastewater Treatment:
 Total removal: 82.45 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 13.48 percent
 Total to Air: 68.88 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.64 17.1 1000 
 Water 19.7 900 1000 
 Soil 74 1.8e+003 1000 
 Sediment 2.7 8.1e+003 0 
 Persistence Time: 404 hr




 

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