Dichlorocarbene CCl2 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) = 1.34
 Log Kow (Exper. database match) = 1.25
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 80.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): -89.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 432 (Mean VP of Antoine & Grain methods)
 MP (exp database): -95.1 deg C
 BP (exp database): 40 deg C
 VP (exp database): 4.35E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.095e+004
 log Kow used: 1.25 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.3e+004 mg/L (25 deg C)
 Exper. Ref: HORVATH,AL (1982)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11665 mg/L
 Wat Sol (Exper. database match) = 13000.00
 Exper. Ref: HORVATH,AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.14E-003 atm-m3/mole
 Group Method: 3.01E-003 atm-m3/mole
 Exper Database: 3.25E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.409E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.25 (exp database)
 Log Kaw used: -0.877 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.127
 Log Koa (experimental database): 2.270

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4843
 Biowin2 (Non-Linear Model) : 0.1298
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6651 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5240 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5111
 Biowin6 (MITI Non-Linear Model): 0.3154
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8328
 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): 5.8E+004 Pa (435 mm Hg)
 Log Koa (Exp database): 2.270
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.17E-011 
 Octanol/air (Koa) model: 4.57E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.87E-009 
 Mackay model : 4.14E-009 
 Octanol/air (Koa) model: 3.66E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1349 E-12 cm3/molecule-sec
 Half-Life = 79.306 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3E-009 (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]:
 Total Kb for pH > 8 at 25 deg C : 5.095E-009 L/mol-sec
 Kb Half-Life at pH 8: 4.311E+006 years 
 Kb Half-Life at pH 7: 4.311E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.263 (BCF = 1.83)
 log Kow used: 1.25 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00325 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.106 hours
 Half-Life from Model Lake : 89.34 hours (3.723 days)

 Removal In Wastewater Treatment:
 Total removal: 56.91 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 0.96 percent
 Total to Air: 55.90 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 46 1.81e+003 1000 
 Water 47.1 900 1000 
 Soil 6.88 1.8e+003 1000 
 Sediment 0.106 8.1e+003 0 
 Persistence Time: 178 hr