UNII:R63ZWW1A13 C15H22O2 structure

C15H22O2 structure
Molecular Formula C15H22O2
Average mass 234.334 Da
Density 1.0±0.1 g/cm3
Boiling Point 313.1±10.0 °C at 760 mmHg
Flash Point 132.0±6.5 °C
Molar Refractivity 70.4±0.3 cm3
Polarizability 27.9±0.5 10-24cm3
Surface Tension 34.1±3.0 dyne/cm
Molar Volume 243.3±3.0 cm3
  • Miscellaneous
    • Stability:

      Incompatible with strong oxidizing agents. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1692 (estimated with error: 47) NIST Spectra mainlib_236353, replib_357798
    • Retention Index (Normal Alkane):

      1674 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 5444757; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1735 (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: 5444757; 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 the period 2008 to 2009, 2009.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 313.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 132.0±6.5 °C
Index of Refraction: 1.491
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3629.99
ACD/KOC (pH 5.5): 12296.29
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3629.99
ACD/KOC (pH 7.4): 12296.29
Polar Surface Area: 26 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 243.3±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) = 5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 305.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 52.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000797 (Modified Grain method)
 Subcooled liquid VP: 0.00142 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.061
 log Kow used: 5.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.7547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.52E-004 atm-m3/mole
 Group Method: 2.34E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.316E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.19 (KowWin est)
 Log Kaw used: -1.987 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.177
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0467
 Biowin2 (Non-Linear Model) : 0.9994
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1419 (weeks )
 Biowin4 (Primary Survey Model) : 4.0126 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5970
 Biowin6 (MITI Non-Linear Model): 0.7097
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2362
 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): 0.189 Pa (0.00142 mm Hg)
 Log Koa (Koawin est ): 7.177
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.58E-005 
 Octanol/air (Koa) model: 3.69E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000572 
 Mackay model : 0.00127 
 Octanol/air (Koa) model: 0.000295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.5368 E-12 cm3/molecule-sec
 Half-Life = 0.927 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.125 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000919 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5178
 Log Koc: 3.714 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.058E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.067 years 
 Kb Half-Life at pH 7: 10.671 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.298 (BCF = 1987)
 log Kow used: 5.19 (estimated)

 Volatilization from Water:
 Henry LC: 0.000234 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.392 hours
 Half-Life from Model Lake : 187.2 hours (7.799 days)

 Removal In Wastewater Treatment:
 Total removal: 83.32 percent
 Total biodegradation: 0.70 percent
 Total sludge adsorption: 81.34 percent
 Total to Air: 1.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.79 22.3 1000 
 Water 13.5 360 1000 
 Soil 61.7 720 1000 
 Sediment 23 3.24e+003 0 
 Persistence Time: 562 hr




 

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