2-Methyl-1-phenylpropan-2-ylacetat C12H16O2 structure

C12H16O2 structure
Molecular Formula C12H16O2
Average mass 192.254 Da
Density 1.0±0.1 g/cm3
Boiling Point 258.2±9.0 °C at 760 mmHg
Flash Point 101.8±17.1 °C
Molar Refractivity 56.1±0.3 cm3
Polarizability 22.2±0.5 10-24cm3
Surface Tension 33.9±3.0 dyne/cm
Molar Volume 191.8±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 258.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 101.8±17.1 °C
Index of Refraction: 1.496
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.13
ACD/KOC (pH 5.5): 1522.68
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.13
ACD/KOC (pH 7.4): 1522.68
Polar Surface Area: 26 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 191.8±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) = 3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 28.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0223 (Modified Grain method)
 Subcooled liquid VP: 0.0238 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): 54.93
 log Kow used: 3.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 64.774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.31E-005 atm-m3/mole
 Group Method: 7.05E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.027E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.44 (KowWin est)
 Log Kaw used: -2.869 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.309
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8290
 Biowin2 (Non-Linear Model) : 0.9934
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6496 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5822 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5381
 Biowin6 (MITI Non-Linear Model): 0.5878
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0542
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.17 Pa (0.0238 mm Hg)
 Log Koa (Koawin est ): 6.309
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.45E-007 
 Octanol/air (Koa) model: 5E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.41E-005 
 Mackay model : 7.56E-005 
 Octanol/air (Koa) model: 4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.3706 E-12 cm3/molecule-sec
 Half-Life = 1.679 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.148 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 586.1
 Log Koc: 2.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec
 Kb Half-Life at pH 8: 174.013 days 
 Kb Half-Life at pH 7: 4.764 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.951 (BCF = 89.37)
 log Kow used: 3.44 (estimated)

 Volatilization from Water:
 Henry LC: 7.05E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 116.6 hours (4.857 days)
 Half-Life from Model Lake : 1388 hours (57.83 days)

 Removal In Wastewater Treatment:
 Total removal: 12.07 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 11.54 percent
 Total to Air: 0.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.17 40.3 1000 
 Water 17.7 900 1000 
 Soil 80 1.8e+003 1000 
 Sediment 1.11 8.1e+003 0 
 Persistence Time: 1.06e+003 hr




 

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