UNII:2C7K8OA8SB C10H20O2 structure

C10H20O2 structure
Molecular Formula C10H20O2
Average mass 172.265 Da
Density 0.9±0.1 g/cm3
Boiling Point 195.7±8.0 °C at 760 mmHg
Flash Point 71.4±8.3 °C
Molar Refractivity 50.1±0.3 cm3
Polarizability 19.9±0.5 10-24cm3
Surface Tension 27.5±3.0 dyne/cm
Molar Volume 197.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23257
      GHS07 Biosynth W-108856
      H315; H319; H335 Biosynth W-108856
      IRRITANT Matrix Scientific 097915
      P261; P305+P351+P338 Biosynth W-108856
      Warning Biosynth W-108856
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23257
  • Gas Chromatography
    • Retention Index (Kovats):

      1118 (estimated with error: 47) NIST Spectra mainlib_227968, replib_6786, replib_368948
      1090 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 103093; 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
      1099 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 103093; 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
    • Retention Index (Normal Alkane):

      1144 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103093; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      1420 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 103093; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      1159 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 103093; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010.) 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: 195.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 71.4±8.3 °C
Index of Refraction: 1.421
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 435.82
ACD/KOC (pH 5.5): 2696.63
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 435.82
ACD/KOC (pH 7.4): 2696.63
Polar Surface Area: 26 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 197.5±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) = 3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 198.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.379 (Mean VP of Antoine & Grain methods)
 MP (exp database): -80 deg C
 BP (exp database): 199 deg C
 VP (exp database): 2.30E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 38.59
 log Kow used: 3.74 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 76.515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.27E-003 atm-m3/mole
 Group Method: 1.51E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.226E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.74 (KowWin est)
 Log Kaw used: -1.285 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.025
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9481
 Biowin2 (Non-Linear Model) : 0.9985
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2570 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0972 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7410
 Biowin6 (MITI Non-Linear Model): 0.8913
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4156
 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): 30.7 Pa (0.23 mm Hg)
 Log Koa (Koawin est ): 5.025
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.78E-008 
 Octanol/air (Koa) model: 2.6E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.53E-006 
 Mackay model : 7.83E-006 
 Octanol/air (Koa) model: 2.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.9487 E-12 cm3/molecule-sec
 Half-Life = 0.977 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.723 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.68E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 222
 Log Koc: 2.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec
 Kb Half-Life at pH 8: 121.782 days 
 Kb Half-Life at pH 7: 3.334 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.178 (BCF = 150.6)
 log Kow used: 3.74 (estimated)

 Volatilization from Water:
 Henry LC: 0.00151 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.848 hours
 Half-Life from Model Lake : 130.2 hours (5.426 days)

 Removal In Wastewater Treatment:
 Total removal: 48.05 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 16.40 percent
 Total to Air: 31.47 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.64 23.4 1000 
 Water 20.4 208 1000 
 Soil 74 416 1000 
 Sediment 0.979 1.87e+003 0 
 Persistence Time: 253 hr




 

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