UNII:E59L8NAX9O C12H22O structure – Flashcards

Flashcard maker : Marta Browning
Molecular Formula C12H22O
Average mass 182.303 Da
Density 1.0±0.1 g/cm3
Boiling Point 283.9±8.0 °C at 760 mmHg
Flash Point 118.6±10.9 °C
Molar Refractivity 55.0±0.3 cm3
Polarizability 21.8±0.5 10-24cm3
Surface Tension 37.2±3.0 dyne/cm
Molar Volume 183.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1529 (estimated with error: 41) NIST Spectra mainlib_114873

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

Density: 1.0±0.1 g/cm3
Boiling Point: 283.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.7±6.0 kJ/mol
Flash Point: 118.6±10.9 °C
Index of Refraction: 1.511
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 192.04
ACD/KOC (pH 5.5): 1499.89
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.04
ACD/KOC (pH 7.4): 1499.89
Polar Surface Area: 20 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 183.5±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) = 4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 277.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 35.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000454 (Modified Grain method)
 Subcooled liquid VP: 0.000568 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): 35.19
 log Kow used: 4.32 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 353.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.18E-005 atm-m3/mole
 Group Method: 4.88E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.095E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.32 (KowWin est)
 Log Kaw used: -3.317 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.637
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8195
 Biowin2 (Non-Linear Model) : 0.8231
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9563 (weeks )
 Biowin4 (Primary Survey Model) : 3.7142 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5458
 Biowin6 (MITI Non-Linear Model): 0.5018
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0071
 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): 0.0757 Pa (0.000568 mm Hg)
 Log Koa (Koawin est ): 7.637
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.96E-005 
 Octanol/air (Koa) model: 1.06E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00143 
 Mackay model : 0.00316 
 Octanol/air (Koa) model: 0.000851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.3502 E-12 cm3/molecule-sec
 Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.229 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00229 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 312.6
 Log Koc: 2.495 

 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 = 2.630 (BCF = 426.4)
 log Kow used: 4.32 (estimated)

 Volatilization from Water:
 Henry LC: 4.88E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 163.4 hours (6.807 days)
 Half-Life from Model Lake : 1895 hours (78.98 days)

 Removal In Wastewater Treatment:
 Total removal: 46.45 percent
 Total biodegradation: 0.45 percent
 Total sludge adsorption: 45.86 percent
 Total to Air: 0.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.742 8.46 1000 
 Water 22.6 360 1000 
 Soil 70.9 720 1000 
 Sediment 5.8 3.24e+003 0 
 Persistence Time: 491 hr
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