2,6-Dimethylphenyl acetate C10H12O2 structure

C10H12O2 structure
Molecular Formula C10H12O2
Average mass 164.201 Da
Density 1.0±0.1 g/cm3
Boiling Point 221.9±9.0 °C at 760 mmHg
Flash Point 88.0±7.7 °C
Molar Refractivity 47.2±0.3 cm3
Polarizability 18.7±0.5 10-24cm3
Surface Tension 33.5±3.0 dyne/cm
Molar Volume 159.6±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 221.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 88.0±7.7 °C
Index of Refraction: 1.504
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.62
ACD/KOC (pH 5.5): 569.32
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.62
ACD/KOC (pH 7.4): 569.32
Polar Surface Area: 26 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 159.6±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) = 2.68
Log Kow (Exper. database match) = 2.32
Exper. Ref: Sotomatsu,T et al. (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 234.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0625 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 683.4
log Kow used: 2.32 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 281.25 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.89E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.976E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.32 (exp database)
Log Kaw used: -2.491 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.811
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9529
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8268 (weeks )
Biowin4 (Primary Survey Model) : 3.7027 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6754
Biowin6 (MITI Non-Linear Model): 0.7731
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1015
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): 7.91 Pa (0.0593 mm Hg)
Log Koa (Koawin est ): 4.811
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E-007 
Octanol/air (Koa) model: 1.59E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.37E-005 
Mackay model : 3.04E-005 
Octanol/air (Koa) model: 1.27E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.0748 E-12 cm3/molecule-sec
Half-Life = 1.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.740 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.2E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 198.2
Log Koc: 2.297 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec
Kb Half-Life at pH 8: 6.143 days 
Kb Half-Life at pH 7: 61.430 days 
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.086 (BCF = 12.2)
log Kow used: 2.32 (expkow database)
Volatilization from Water:
Henry LC: 7.89E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.82 hours
Half-Life from Model Lake : 225.4 hours (9.394 days)
Removal In Wastewater Treatment:
Total removal: 6.52 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.50 percent
Total to Air: 3.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.01 25.5 1000 
Water 26.7 360 1000 
Soil 70.1 720 1000 
Sediment 0.141 3.24e+003 0 
Persistence Time: 388 hr

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