(2-Chloroethoxy)ethene C4H7ClO structure

C4H7ClO structure
Molecular Formula C4H7ClO
Average mass 106.551 Da
Density 1.0±0.1 g/cm3
Boiling Point 108.8±13.0 °C at 760 mmHg
Flash Point 16.1±0.0 °C
Molar Refractivity 26.9±0.3 cm3
Polarizability 10.7±0.5 10-24cm3
Surface Tension 24.3±3.0 dyne/cm
Molar Volume 107.4±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 108.8±13.0 °C at 760 mmHg
Vapour Pressure: 29.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 16.1±0.0 °C
Index of Refraction: 1.415
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.57
ACD/KOC (pH 5.5): 103.29
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.57
ACD/KOC (pH 7.4): 103.29
Polar Surface Area: 9 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 24.3±3.0 dyne/cm
Molar Volume: 107.4±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) = 1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 111.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): -68.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 26.5 (Mean VP of Antoine & Grain methods)
 MP (exp database): -70 deg C
 BP (exp database): 108 deg C
 VP (exp database): 2.68E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.126e+004
 log Kow used: 1.17 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 429 mg/L (25 deg C)
 Exper. Ref: ENFIELD,CG ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 22216 mg/L
 Wat Sol (Exper. database match) = 429.00
 Exper. Ref: ENFIELD,CG ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.68E-003 atm-m3/mole
 Group Method: 1.20E-004 atm-m3/mole
 Exper Database: 8.76E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.299E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.17 (KowWin est)
 Log Kaw used: -0.446 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.616
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2381
 Biowin2 (Non-Linear Model) : 0.0222
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7819 (weeks )
 Biowin4 (Primary Survey Model) : 3.5837 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5151
 Biowin6 (MITI Non-Linear Model): 0.4129
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3956
 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): 3.57E+003 Pa (26.8 mm Hg)
 Log Koa (Koawin est ): 1.616
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.4E-010 
 Octanol/air (Koa) model: 1.01E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.03E-008 
 Mackay model : 6.72E-008 
 Octanol/air (Koa) model: 8.11E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 37.4833 E-12 cm3/molecule-sec
 Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.424 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec
 Half-Life = 1.310 Days (at 7E11 mol/cm3)
 Half-Life = 31.433 Hrs
 Fraction sorbed to airborne particulates (phi): 4.87E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.106
 Log Koc: 0.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.198 (BCF = 1.579)
 log Kow used: 1.17 (estimated)

 Volatilization from Water:
 Henry LC: 0.00876 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.122 hours
 Half-Life from Model Lake : 98.8 hours (4.117 days)

 Removal In Wastewater Treatment:
 Total removal: 77.54 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.63 percent
 Total to Air: 76.88 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.28 5.62 1000 
 Water 85.1 360 1000 
 Soil 6.42 720 1000 
 Sediment 0.178 3.24e+003 0 
 Persistence Time: 73.6 hr


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