UNII:5F602CF6QF C10H18O structure

C10H18O structure
Molecular Formula C10H18O
Average mass 154.249 Da
Density 0.9±0.1 g/cm3
Boiling Point 225.4±9.0 °C at 760 mmHg
Flash Point 103.3±0.0 °C
Molar Refractivity 47.4±0.3 cm3
Polarizability 18.8±0.5 10-24cm3
Surface Tension 31.9±3.0 dyne/cm
Molar Volume 167.3±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1230 (estimated with error: 41) NIST Spectra mainlib_185271, mainlib_237879, mainlib_21622, replib_92302, replib_5068, replib_151925, replib_21621, replib_185272
    • Retention Index (Linear):

      1288 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; CAS no: 13835751; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, H.S.; Sawamura, M.; Ito, T.; Kawashimo, K.; Ukeda, H., Quantitative determination of characteric flavour of Citrus junos (yuzu) peel oil, Flavour Fragr. J., 15, 2000, 245-250.) NIST Spectra nist ri
      1924 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Packed; CAS no: 13835751; Active phase: DB-Wax; Data type: Linear RI; Authors: Rouseff, R.; Smoot, J.; Valim, F.; Dreher, G.; Mahattanatawee, k.; Bell, W.; Blaze, M., Flavor Database, 2002.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 225.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.7±6.0 kJ/mol
Flash Point: 103.3±0.0 °C
Index of Refraction: 1.478
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.16
ACD/KOC (pH 5.5): 1040.13
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.16
ACD/KOC (pH 7.4): 1040.13
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 167.3±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) = 3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 236.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00767 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 311.7
 log Kow used: 3.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1203.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.58E-005 atm-m3/mole
 Group Method: 3.54E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.994E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.37 (KowWin est)
 Log Kaw used: -3.190 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.560
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8328
 Biowin2 (Non-Linear Model) : 0.8739
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0183 (weeks )
 Biowin4 (Primary Survey Model) : 3.7546 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4918
 Biowin6 (MITI Non-Linear Model): 0.5135
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2757
 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): 0.965 Pa (0.00724 mm Hg)
 Log Koa (Koawin est ): 6.560
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.11E-006 
 Octanol/air (Koa) model: 8.91E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000112 
 Mackay model : 0.000249 
 Octanol/air (Koa) model: 7.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 101.6199 E-12 cm3/molecule-sec
 Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.263 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00018 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 77.35
 Log Koc: 1.888 

 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 = 1.894 (BCF = 78.42)
 log Kow used: 3.37 (estimated)

 Volatilization from Water:
 Henry LC: 3.54E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 206.7 hours (8.612 days)
 Half-Life from Model Lake : 2359 hours (98.28 days)

 Removal In Wastewater Treatment:
 Total removal: 10.57 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 10.22 percent
 Total to Air: 0.18 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0538 0.51 1000 
 Water 24.7 360 1000 
 Soil 74.4 720 1000 
 Sediment 0.844 3.24e+003 0 
 Persistence Time: 459 hr




 

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