Chlorocyclopropane C3H5Cl structure

C3H5Cl structure
Molecular Formula C3H5Cl
Average mass 76.525 Da
Density 1.1±0.1 g/cm3
Boiling Point 65.5±9.0 °C at 760 mmHg
Flash Point -30.1±4.5 °C
Molar Refractivity 18.7±0.4 cm3
Polarizability 7.4±0.5 10-24cm3
Surface Tension 25.1±5.0 dyne/cm
Molar Volume 70.3±5.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 65.5±9.0 °C at 760 mmHg
Vapour Pressure: 169.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.5±3.0 kJ/mol
Flash Point: -30.1±4.5 °C
Index of Refraction: 1.445
Molar Refractivity: 18.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.81
ACD/KOC (pH 5.5): 191.32
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.81
ACD/KOC (pH 7.4): 191.32
Polar Surface Area: 0 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 25.1±5.0 dyne/cm
Molar Volume: 70.3±5.0 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) = 1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 53.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -91.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 252 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3272
 log Kow used: 1.88 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4525.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.37E-003 atm-m3/mole
 Group Method: 1.69E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.755E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.88 (KowWin est)
 Log Kaw used: -0.584 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.464
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5997
 Biowin2 (Non-Linear Model) : 0.5173
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8569 (weeks )
 Biowin4 (Primary Survey Model) : 3.6367 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5375
 Biowin6 (MITI Non-Linear Model): 0.5052
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6208
 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): 3.32E+004 Pa (249 mm Hg)
 Log Koa (Koawin est ): 2.464
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.04E-011 
 Octanol/air (Koa) model: 7.14E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.26E-009 
 Mackay model : 7.23E-009 
 Octanol/air (Koa) model: 5.72E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0388 E-12 cm3/molecule-sec
 Half-Life = 275.321 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.25E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 42.71
 Log Koc: 1.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.424E-016 L/mol-sec
 Kb Half-Life at pH 8: 4.965E+013 years 
 Kb Half-Life at pH 7: 4.965E+014 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.750 (BCF = 5.62)
 log Kow used: 1.88 (estimated)

 Volatilization from Water:
 Henry LC: 0.00637 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9731 hours (58.39 min)
 Half-Life from Model Lake : 83.97 hours (3.499 days)

 Removal In Wastewater Treatment:
 Total removal: 71.69 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.89 percent
 Total to Air: 70.76 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 50.7 6.61e+003 1000 
 Water 40.5 360 1000 
 Soil 8.61 720 1000 
 Sediment 0.127 3.24e+003 0 
 Persistence Time: 156 hr




 

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