vinyl chloride C2H3Cl structure – Flashcards

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

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 3.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): -122.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.72E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -153.7 deg C
 BP (exp database): -13.3 deg C
 VP (exp database): 2.98E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5631
 log Kow used: 1.62 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 8800 mg/L (25 deg C)
 Exper. Ref: DELASSUS,PT & SCHMIDT,DD (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4120.2 mg/L
 Wat Sol (Exper. database match) = 8800.00
 Exper. Ref: DELASSUS,PT & SCHMIDT,DD (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.44E-002 atm-m3/mole
 Group Method: 5.60E-002 atm-m3/mole
 Exper Database: 2.78E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.110E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.62 (KowWin est)
 Log Kaw used: 0.056 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.564
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6064
 Biowin2 (Non-Linear Model) : 0.5667
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8879 (weeks )
 Biowin4 (Primary Survey Model) : 3.6570 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5459
 Biowin6 (MITI Non-Linear Model): 0.5418
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6009
 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): 3.97E+005 Pa (2.98E+003 mm Hg)
 Log Koa (Koawin est ): 1.564
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.55E-012 
 Octanol/air (Koa) model: 8.99E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.73E-010 
 Mackay model : 6.04E-010 
 Octanol/air (Koa) model: 7.2E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.5230 E-12 cm3/molecule-sec
 Half-Life = 1.937 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.240 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec
 Half-Life = 45.794 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 4.38E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 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 = 0.550 (BCF = 3.548)
 log Kow used: 1.62 (estimated)

 Volatilization from Water:
 Henry LC: 0.0278 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.8234 hours (49.40 min)
 Half-Life from Model Lake : 75.27 hours (3.136 days)

 Removal In Wastewater Treatment:
 Total removal: 91.54 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.48 percent
 Total to Air: 91.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 30 35.7 1000 
 Water 66.8 360 1000 
 Soil 2.95 720 1000 
 Sediment 0.17 3.24e+003 0 
 Persistence Time: 92.5 hr