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4-Chloro-2-butyn-1-yl (3-chlorophenyl)carbamate
c1cc(cc(c1)Cl)NC(=O)OCC#CCCl
InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)
MCOQHIWZJUDQIC-UHFFFAOYSA-N
CSID:7270, http://www.chemspider.com/Chemical-Structure.7270.html (accessed 10:42, Apr 23, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.56 (Adapted Stein & Brown method) Melting Pt (deg C): 128.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-005 (Modified Grain method) MP (exp database): 75 deg C BP (exp database): 224 dec deg C VP (exp database): 3.80E-07 mm Hg at 25 deg C Subcooled liquid VP: 1.19E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 26.2 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 11 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.393 mg/L Wat Sol (Exper. database match) = 11.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-010 atm-m3/mole Group Method: Incomplete Exper Database: 1.17E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.574E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -6.320 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4104 Biowin2 (Non-Linear Model) : 0.0289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2023 (months ) Biowin4 (Primary Survey Model) : 3.4030 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0398 Biowin6 (MITI Non-Linear Model): 0.0175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0894 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): 0.000159 Pa (1.19E-006 mm Hg) Log Koa (Koawin est ): 9.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0189 Octanol/air (Koa) model: 0.00132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.406 Mackay model : 0.602 Octanol/air (Koa) model: 0.0954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3663 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.318 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.002700 E-17 cm3/molecule-sec Half-Life = 424.444 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 843.7 Log Koc: 2.926 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.693E+003 L/mol-sec Kb Half-Life at pH 8: 6.824 minutes Kb Half-Life at pH 7: 1.137 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.924 (BCF = 83.98) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.17E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 8.04E+004 hours (3350 days) Half-Life from Model Lake : 8.772E+005 hours (3.655E+004 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0394 4.63 1000 Water 11 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.753 1.3e+004 0 Persistence Time: 2.28e+003 hr
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