Chloromethyl 4-chlorophenyl carbonate
c1cc(ccc1OC(=O)OCCl)Cl
InChI=1S/C8H6Cl2O3/c9-5-12-8(11)13-7-3-1-6(10)2-4-7/h1-4H,5H2
SYPJPQUKKYSYEQ-UHFFFAOYSA-N
CSID:2058099, http://www.chemspider.com/Chemical-Structure.2058099.html (accessed 20:46, Apr 19, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.69 (Adapted Stein & Brown method) Melting Pt (deg C): 16.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00178 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 335.3 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 168.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.544E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -2.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3485 Biowin2 (Non-Linear Model) : 0.0180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3309 (weeks-months) Biowin4 (Primary Survey Model) : 3.2629 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1441 Biowin6 (MITI Non-Linear Model): 0.0218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0634 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): 0.237 Pa (0.00178 mm Hg) Log Koa (Koawin est ): 4.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-005 Octanol/air (Koa) model: 2.24E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000456 Mackay model : 0.00101 Octanol/air (Koa) model: 1.8E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5754 E-12 cm3/molecule-sec Half-Life = 6.790 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 81.475 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000733 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 537.7 Log Koc: 2.731 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 = 1.109 (BCF = 12.84) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 5.99E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16.05 hours Half-Life from Model Lake : 299.7 hours (12.49 days) Removal In Wastewater Treatment: Total removal: 5.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 percent Total to Air: 3.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.29 163 1000 Water 23.1 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.146 8.1e+003 0 Persistence Time: 769 hr
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