3-Ethyl-3-heptanol C9H20O structure

C9H20O structure
Molecular Formula C9H20O
Average mass 144.255 Da
Density 0.8±0.1 g/cm3
Boiling Point 183.8±8.0 °C at 760 mmHg
Flash Point 71.1±8.6 °C
Molar Refractivity 45.2±0.3 cm3
Polarizability 17.9±0.5 10-24cm3
Surface Tension 28.1±3.0 dyne/cm
Molar Volume 174.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1008 (estimated with error: 41) NIST Spectra mainlib_113793, replib_161171
    • Retention Index (Normal Alkane):

      853 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 19780417; Active phase: SE-30; Data type: Normal alkane RI; Authors: Zhou, L.; Wu, Q., Model of artificial neural network for quantitative structure-retention relations of saturated alcohols, J. Southwest Univ. (Nat. Sci. Edn.), 33(6), 2007, 1369-1372.) 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: 183.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.9±6.0 kJ/mol
Flash Point: 71.1±8.6 °C
Index of Refraction: 1.431
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.70
ACD/KOC (pH 5.5): 1062.93
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.70
ACD/KOC (pH 7.4): 1062.93
Polar Surface Area: 20 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 174.6±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) = 3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 184.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -12.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.184 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 495
 log Kow used: 3.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 607.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.12E-005 atm-m3/mole
 Group Method: 5.87E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.056E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.19 (KowWin est)
 Log Kaw used: -2.774 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.964
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6034
 Biowin2 (Non-Linear Model) : 0.7466
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9666 (weeks )
 Biowin4 (Primary Survey Model) : 3.7552 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5989
 Biowin6 (MITI Non-Linear Model): 0.7243
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0754
 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): 21.9 Pa (0.164 mm Hg)
 Log Koa (Koawin est ): 5.964
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.37E-007 
 Octanol/air (Koa) model: 2.26E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.96E-006 
 Mackay model : 1.1E-005 
 Octanol/air (Koa) model: 1.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.6676 E-12 cm3/molecule-sec
 Half-Life = 0.729 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.751 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.97E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 39.24
 Log Koc: 1.594 

 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 = 1.753 (BCF = 56.59)
 log Kow used: 3.19 (estimated)

 Volatilization from Water:
 Henry LC: 4.12E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 18.29 hours
 Half-Life from Model Lake : 300.3 hours (12.51 days)

 Removal In Wastewater Treatment:
 Total removal: 9.63 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.44 percent
 Total to Air: 2.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.66 17.5 1000 
 Water 23.1 360 1000 
 Soil 74.7 720 1000 
 Sediment 0.554 3.24e+003 0 
 Persistence Time: 450 hr


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