2-[(2-Chloropropanoyl)oxy]ethyl methacrylate C9H13ClO4 structure

C9H13ClO4 structure
Molecular Formula C9H13ClO4
Average mass 220.650 Da
Density 1.2±0.1 g/cm3
Boiling Point 293.9±20.0 °C at 760 mmHg
Flash Point 117.9±20.8 °C
Molar Refractivity 51.7±0.3 cm3
Polarizability 20.5±0.5 10-24cm3
Surface Tension 34.0±3.0 dyne/cm
Molar Volume 190.7±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 293.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 117.9±20.8 °C
Index of Refraction: 1.454
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.04
ACD/KOC (pH 5.5): 218.74
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.04
ACD/KOC (pH 7.4): 218.74
Polar Surface Area: 53 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 190.7±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) = 1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 229.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): -53.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0801 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 697.9
 log Kow used: 1.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2336.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.14E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.332E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.98 (KowWin est)
 Log Kaw used: -5.058 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.038
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8795
 Biowin2 (Non-Linear Model) : 0.9979
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8188 (weeks )
 Biowin4 (Primary Survey Model) : 3.8867 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8056
 Biowin6 (MITI Non-Linear Model): 0.7797
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7451
 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): 10.1 Pa (0.0755 mm Hg)
 Log Koa (Koawin est ): 7.038
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.98E-007 
 Octanol/air (Koa) model: 2.68E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.08E-005 
 Mackay model : 2.38E-005 
 Octanol/air (Koa) model: 0.000214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.3904 E-12 cm3/molecule-sec
 Half-Life = 0.500 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.000 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 1.73E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 27.15
 Log Koc: 1.434 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.024E+001 L/mol-sec
 Kb Half-Life at pH 8: 18.806 hours 
 Kb Half-Life at pH 7: 7.836 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.823 (BCF = 6.658)
 log Kow used: 1.98 (estimated)

 Volatilization from Water:
 Henry LC: 2.14E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4065 hours (169.4 days)
 Half-Life from Model Lake : 4.448E+004 hours (1853 days)

 Removal In Wastewater Treatment:
 Total removal: 2.24 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.13 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 0.703 8.02 1000 
 Water 30.5 360 1000 
 Soil 68.7 720 1000 
 Sediment 0.105 3.24e+003 0 
 Persistence Time: 448 hr




 

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