3,4-DIMETHYL-1-PENTANOL C7H16O structure

C7H16O structure
Molecular Formula C7H16O
Average mass 116.201 Da
Density 0.8±0.1 g/cm3
Boiling Point 152.7±8.0 °C at 760 mmHg
Flash Point 51.6±8.7 °C
Molar Refractivity 35.9±0.3 cm3
Polarizability 14.2±0.5 10-24cm3
Surface Tension 26.2±3.0 dyne/cm
Molar Volume 142.3±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      832 (estimated with error: 41) NIST Spectra mainlib_1896, mainlib_143839
    • Retention Index (Normal Alkane):

      1412 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 45C(5min)=> 20C/min => 100C(1min)=> 3C/min => 190C(40min); CAS no: 6570872; Active phase: Nukol; Carrier gas: N2; Data type: Normal alkane RI; Authors: Lopez, M.G.; Dufour, J.P., Chapter 6. Tequilas: charm analysis of Blanco, Teposado, and Anejo tequilas, Am. Chem. Soc. Symp. Ser., 782, 2001, 62-72.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 152.7±8.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.4±6.0 kJ/mol
Flash Point: 51.6±8.7 °C
Index of Refraction: 1.419
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.48
ACD/KOC (pH 5.5): 258.65
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.48
ACD/KOC (pH 7.4): 258.65
Polar Surface Area: 20 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 142.3±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) = 2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 154.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.04 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4725
 log Kow used: 2.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6618.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.34E-005 atm-m3/mole
 Group Method: 3.97E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.366E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.17 (KowWin est)
 Log Kaw used: -3.019 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.189
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8510
 Biowin2 (Non-Linear Model) : 0.9225
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1023 (weeks )
 Biowin4 (Primary Survey Model) : 3.8095 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5263
 Biowin6 (MITI Non-Linear Model): 0.7095
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4504
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 124 Pa (0.933 mm Hg)
 Log Koa (Koawin est ): 5.189
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.41E-008 
 Octanol/air (Koa) model: 3.79E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.71E-007 
 Mackay model : 1.93E-006 
 Octanol/air (Koa) model: 3.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.3970 E-12 cm3/molecule-sec
 Half-Life = 0.938 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.262 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.4E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 11.52
 Log Koc: 1.061 

 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 = 0.969 (BCF = 9.307)
 log Kow used: 2.17 (estimated)

 Volatilization from Water:
 Henry LC: 2.34E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 28.07 hours (1.17 days)
 Half-Life from Model Lake : 396.6 hours (16.53 days)

 Removal In Wastewater Treatment:
 Total removal: 3.68 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.32 percent
 Total to Air: 1.27 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.25 22.5 1000 
 Water 29.2 360 1000 
 Soil 68.4 720 1000 
 Sediment 0.126 3.24e+003 0 
 Persistence Time: 412 hr


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