DIBROMOCHLOROMETHANE CHBr2Cl 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) = 1.70
 Log Kow (Exper. database match) = 2.16
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 142.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): -33.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 15.6 (Mean VP of Antoine & Grain methods)
 MP (exp database): -20 deg C
 BP (exp database): 120 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 567.2
 log Kow used: 2.16 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2700 mg/L (20 deg C)
 Exper. Ref: HEIKES,DL (1987)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4116.1 mg/L
 Wat Sol (Exper. database match) = 2700.00
 Exper. Ref: HEIKES,DL (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.45E-004 atm-m3/mole
 Group Method: 8.10E-004 atm-m3/mole
 Exper Database: 7.83E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.537E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.16 (exp database)
 Log Kaw used: -1.495 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.655
 Log Koa (experimental database): 3.590

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4447
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6236 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5174 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2364
 Biowin6 (MITI Non-Linear Model): 0.0048
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3737
 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): 1.95E+003 Pa (14.6 mm Hg)
 Log Koa (Exp database): 3.590
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.54E-009 
 Octanol/air (Koa) model: 9.55E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.57E-008 
 Mackay model : 1.23E-007 
 Octanol/air (Koa) model: 7.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0578 E-12 cm3/molecule-sec
 Half-Life = 185.063 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.95E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.140E-004 L/mol-sec
 Kb Half-Life at pH 8: 69.951 years 
 Kb Half-Life at pH 7: 699.507 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.963 (BCF = 9.188)
 log Kow used: 2.16 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000783 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.552 hours
 Half-Life from Model Lake : 148.8 hours (6.202 days)

 Removal In Wastewater Treatment:
 Total removal: 26.73 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.89 percent
 Total to Air: 24.76 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 24.2 4.44e+003 1000 
 Water 31.4 900 1000 
 Soil 44.3 1.8e+003 1000 
 Sediment 0.149 8.1e+003 0 
 Persistence Time: 314 hr