UNII:80V2E9GXUZ C8H18O structure

C8H18O structure
Molecular Formula C8H18O
Average mass 130.228 Da
Density 0.8±0.1 g/cm3
Boiling Point 171.3±8.0 °C at 760 mmHg
Flash Point 64.2±8.7 °C
Molar Refractivity 40.6±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 27.0±3.0 dyne/cm
Molar Volume 158.8±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      931 (estimated with error: 41) NIST Spectra mainlib_2832, replib_139540, replib_233519
      948 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 106672; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      962 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 106672; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) 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: 171.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.5±6.0 kJ/mol
Flash Point: 64.2±8.7 °C
Index of Refraction: 1.424
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.70
ACD/KOC (pH 5.5): 394.28
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.70
ACD/KOC (pH 7.4): 394.28
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 158.8±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) = 2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 176.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.305 (Mean VP of Antoine & Grain methods)
 VP (exp database): 2.37E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1594
 log Kow used: 2.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2154.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.10E-005 atm-m3/mole
 Group Method: 5.60E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.279E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.66 (KowWin est)
 Log Kaw used: -2.897 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.557
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8443
 Biowin2 (Non-Linear Model) : 0.9070
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0713 (weeks )
 Biowin4 (Primary Survey Model) : 3.7893 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5340
 Biowin6 (MITI Non-Linear Model): 0.7145
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4764
 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): 31.6 Pa (0.237 mm Hg)
 Log Koa (Koawin est ): 5.557
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.49E-008 
 Octanol/air (Koa) model: 8.85E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.43E-006 
 Mackay model : 7.59E-006 
 Octanol/air (Koa) model: 7.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.2209 E-12 cm3/molecule-sec
 Half-Life = 0.809 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.708 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.51E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 21.8
 Log Koc: 1.338 

 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 = 1.347 (BCF = 22.23)
 log Kow used: 2.66 (estimated)

 Volatilization from Water:
 Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 22.72 hours
 Half-Life from Model Lake : 343.5 hours (14.31 days)

 Removal In Wastewater Treatment:
 Total removal: 5.24 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.50 percent
 Total to Air: 1.64 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.86 19.4 1000 
 Water 25.2 360 1000 
 Soil 72.7 720 1000 
 Sediment 0.229 3.24e+003 0 
 Persistence Time: 437 hr




 

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