UNII:2VVS520ZWM C11H12O3 structure

C11H12O3 structure
Molecular Formula C11H12O3
Average mass 192.211 Da
Density 1.2±0.1 g/cm3
Boiling Point 292.4±0.0 °C at 760 mmHg
Flash Point 107.7±19.2 °C
Molar Refractivity 50.9±0.3 cm3
Polarizability 20.2±0.5 10-24cm3
Surface Tension 43.0±3.0 dyne/cm
Molar Volume 162.6±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 292.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 107.7±19.2 °C
Index of Refraction: 1.538
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.68
ACD/KOC (pH 5.5): 260.90
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.68
ACD/KOC (pH 7.4): 260.90
Polar Surface Area: 39 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 162.6±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): 271.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): 47.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00546 (Modified Grain method)
 BP (exp database): 135-137 @ 5 mm Hg deg C
 Subcooled liquid VP: 0.00872 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): 320.1
 log Kow used: 2.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1773.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.17E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.314E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.55 (KowWin est)
 Log Kaw used: -5.052 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.602
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6109
 Biowin2 (Non-Linear Model) : 0.9387
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9279 (weeks )
 Biowin4 (Primary Survey Model) : 3.7945 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5791
 Biowin6 (MITI Non-Linear Model): 0.6220
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5107
 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): 1.16 Pa (0.00872 mm Hg)
 Log Koa (Koawin est ): 7.602
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.58E-006 
 Octanol/air (Koa) model: 9.82E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.32E-005 
 Mackay model : 0.000206 
 Octanol/air (Koa) model: 0.000785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.6690 E-12 cm3/molecule-sec
 Half-Life = 1.604 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.246 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00015 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 47.82
 Log Koc: 1.680 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec
 Kb Half-Life at pH 8: 675.915 years 
 Kb Half-Life at pH 7: 6759.149 years 

 Total Ka (acid-catalyzed) at 25 deg C : 9.913E-006 L/mol-sec [cis-isomer]
 Total Ka (acid-catalyzed) at 25 deg C : 2.324E-006 L/mol-sec [trans-isomer]
 Ka Half-Life at pH 7: 2.216E+004 years [cis-isomer]
 Ka Half-Life at pH 7: 9.451E+004 years [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.261 (BCF = 18.25)
 log Kow used: 2.55 (estimated)

 Volatilization from Water:
 Henry LC: 2.17E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3742 hours (155.9 days)
 Half-Life from Model Lake : 4.094E+004 hours (1706 days)

 Removal In Wastewater Treatment:
 Total removal: 3.26 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.14 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.53 38.5 1000 
 Water 23.4 360 1000 
 Soil 74.9 720 1000 
 Sediment 0.177 3.24e+003 0 
 Persistence Time: 546 hr


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