UNII:J5A62A7WWF C11H14O2 structure

C11H14O2 structure
Molecular Formula C11H14O2
Average mass 178.228 Da
Density 1.0±0.1 g/cm3
Boiling Point 229.5±9.0 °C at 760 mmHg
Flash Point 94.4±0.0 °C
Molar Refractivity 51.5±0.3 cm3
Polarizability 20.4±0.5 10-24cm3
Surface Tension 34.5±3.0 dyne/cm
Molar Volume 176.0±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 229.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 94.4±0.0 °C
Index of Refraction: 1.497
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.51
ACD/KOC (pH 5.5): 826.38
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.51
ACD/KOC (pH 7.4): 826.38
Polar Surface Area: 26 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 176.0±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) = 2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 241.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0428 (Mean VP of Antoine & Grain methods)
 BP (exp database): 91-92 @ 5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 157.2
 log Kow used: 2.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 140.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.49E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.385E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.99 (KowWin est)
 Log Kaw used: -2.992 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.982
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9650
 Biowin2 (Non-Linear Model) : 0.9983
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9675 (weeks )
 Biowin4 (Primary Survey Model) : 3.8244 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6072
 Biowin6 (MITI Non-Linear Model): 0.7610
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6489
 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): 5.48 Pa (0.0411 mm Hg)
 Log Koa (Koawin est ): 5.982
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.47E-007 
 Octanol/air (Koa) model: 2.36E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.98E-005 
 Mackay model : 4.38E-005 
 Octanol/air (Koa) model: 1.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.3540 E-12 cm3/molecule-sec
 Half-Life = 1.280 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.364 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.18E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 427.2
 Log Koc: 2.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.017E-001 L/mol-sec
 Kb Half-Life at pH 8: 78.865 days 
 Kb Half-Life at pH 7: 2.159 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.602 (BCF = 39.99)
 log Kow used: 2.99 (estimated)

 Volatilization from Water:
 Henry LC: 2.49E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 32.75 hours (1.365 days)
 Half-Life from Model Lake : 469.3 hours (19.55 days)

 Removal In Wastewater Treatment:
 Total removal: 6.86 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.44 percent
 Total to Air: 1.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.41 30.7 1000 
 Water 24.1 360 1000 
 Soil 73.1 720 1000 
 Sediment 0.395 3.24e+003 0 
 Persistence Time: 456 hr




 

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