Methyl 4-chlorobenzoate C8H7ClO2 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) = 2.47
 Log Kow (Exper. database match) = 2.87
 Exper. Ref: Pagou,M & Koutselinis,A (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 227.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 18.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0579 (Modified Grain method)
 MP (exp database): 43.5 deg C
 Subcooled liquid VP: 0.0852 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 216.3
 log Kow used: 2.87 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 889.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.57E-005 atm-m3/mole
 Group Method: 1.54E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.009E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.87 (exp database)
 Log Kaw used: -2.979 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.849
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6581
 Biowin2 (Non-Linear Model) : 0.9340
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7558 (weeks )
 Biowin4 (Primary Survey Model) : 3.6652 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5878
 Biowin6 (MITI Non-Linear Model): 0.5812
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1444
 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): 11.4 Pa (0.0852 mm Hg)
 Log Koa (Koawin est ): 5.849
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.64E-007 
 Octanol/air (Koa) model: 1.73E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.54E-006 
 Mackay model : 2.11E-005 
 Octanol/air (Koa) model: 1.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6583 E-12 cm3/molecule-sec
 Half-Life = 16.248 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.53E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 125.6
 Log Koc: 2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.276E-001 L/mol-sec
 Kb Half-Life at pH 8: 62.876 days 
 Kb Half-Life at pH 7: 1.721 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.510 (BCF = 32.35)
 log Kow used: 2.87 (expkow database)

 Volatilization from Water:
 Henry LC: 1.54E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 50.99 hours (2.125 days)
 Half-Life from Model Lake : 665.8 hours (27.74 days)

 Removal In Wastewater Treatment:
 Total removal: 5.53 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.59 percent
 Total to Air: 0.83 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.94 390 1000 
 Water 24.2 360 1000 
 Soil 69.6 720 1000 
 Sediment 0.318 3.24e+003 0 
 Persistence Time: 481 hr