2-Isopropoxybutane C7H16O structure

C7H16O structure
Molecular Formula C7H16O
Average mass 116.201 Da
Density 0.8±0.1 g/cm3
Boiling Point 99.2±8.0 °C at 760 mmHg
Flash Point 3.3±10.2 °C
Molar Refractivity 36.1±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 21.4±3.0 dyne/cm
Molar Volume 151.2±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 99.2±8.0 °C at 760 mmHg
Vapour Pressure: 44.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.5±3.0 kJ/mol
Flash Point: 3.3±10.2 °C
Index of Refraction: 1.394
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.03
ACD/KOC (pH 5.5): 443.74
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.03
ACD/KOC (pH 7.4): 443.74
Polar Surface Area: 9 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 151.2±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) = 2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 92.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): -86.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 59.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 969.6
 log Kow used: 2.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5127.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.55E-003 atm-m3/mole
 Group Method: 7.05E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.383E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.38 (KowWin est)
 Log Kaw used: -0.838 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.218
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3449
 Biowin2 (Non-Linear Model) : 0.1120
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9337 (weeks )
 Biowin4 (Primary Survey Model) : 3.6703 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3176
 Biowin6 (MITI Non-Linear Model): 0.3478
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0452
 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): 7.61E+003 Pa (57.1 mm Hg)
 Log Koa (Koawin est ): 3.218
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.94E-010 
 Octanol/air (Koa) model: 4.06E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.42E-008 
 Mackay model : 3.15E-008 
 Octanol/air (Koa) model: 3.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.2078 E-12 cm3/molecule-sec
 Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.550 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.29E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 20.3
 Log Koc: 1.307 

 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 = 1.129 (BCF = 13.46)
 log Kow used: 2.38 (estimated)

 Volatilization from Water:
 Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.19 hours
 Half-Life from Model Lake : 103.4 hours (4.307 days)

 Removal In Wastewater Treatment:
 Total removal: 73.74 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.31 percent
 Total to Air: 72.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.05 9.1 1000 
 Water 62.3 360 1000 
 Soil 28.3 720 1000 
 Sediment 0.36 3.24e+003 0 
 Persistence Time: 101 hr


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