10-Hydroxydecanoic acid C10H20O3 structure

Flashcard maker : Roy Johnson

Molecular Formula C10H20O3
Average mass 188.264 Da
Density 1.0±0.1 g/cm3
Boiling Point 330.8±15.0 °C at 760 mmHg
Flash Point 168.1±16.9 °C
Molar Refractivity 51.5±0.3 cm3
Polarizability 20.4±0.5 10-24cm3
Surface Tension 40.5±3.0 dyne/cm
Molar Volume 185.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      75-77 °C SynQuest
      75-77 °C Alfa Aesar H60743
      75-77 °C SynQuest 61898, 2129-1-04
      75-77 °C LabNetwork LN00199870
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 099186
      Irritant SynQuest 2129-1-04, 61898
      R36/37/38 SynQuest 2129-1-04, 61898
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2129-1-04, 61898
  • Gas Chromatography
    • Retention Index (Kovats):

      1614 (estimated with error: 89) NIST Spectra mainlib_236302

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

Density: 1.0±0.1 g/cm3
Boiling Point: 330.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.4±6.0 kJ/mol
Flash Point: 168.1±16.9 °C
Index of Refraction: 1.466
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.85
ACD/KOC (pH 5.5): 43.68
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 185.7±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) = 2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 332.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 103.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.87E-006 (Modified Grain method)
 Subcooled liquid VP: 1.69E-005 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): 2672
 log Kow used: 2.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2970.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.93E-010 atm-m3/mole
 Group Method: 5.35E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.661E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.55 (KowWin est)
 Log Kaw used: -8.103 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.653
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8893
 Biowin2 (Non-Linear Model) : 0.8905
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3077 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0911 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9391
 Biowin6 (MITI Non-Linear Model): 0.9567
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3895
 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): 0.00225 Pa (1.69E-005 mm Hg)
 Log Koa (Koawin est ): 10.653
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00133 
 Octanol/air (Koa) model: 0.011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0459 
 Mackay model : 0.0963 
 Octanol/air (Koa) model: 0.469 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.4338 E-12 cm3/molecule-sec
 Half-Life = 0.693 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.316 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.55 (estimated)

 Volatilization from Water:
 Henry LC: 5.35E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.502E+007 hours (6.257E+005 days)
 Half-Life from Model Lake : 1.638E+008 hours (6.825E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 3.25 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.14 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00168 16.6 1000 
 Water 19.8 208 1000 
 Soil 80.1 416 1000 
 Sediment 0.125 1.87e+003 0 
 Persistence Time: 456 hr




 

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