1,4-Dichloro-2,5-dimethoxybenzene
COc1cc(c(cc1Cl)OC)Cl
InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3
PFIADAMVCJPXSF-UHFFFAOYSA-N
CSID:16623, http://www.chemspider.com/Chemical-Structure.16623.html (accessed 19:52, Mar 28, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.91 (Adapted Stein & Brown method) Melting Pt (deg C): 47.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000844 (Modified Grain method) MP (exp database): 134 deg C BP (exp database): 268 deg C VP (exp database): 3.00E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.0359 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): 46.1 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 8 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.475 mg/L Wat Sol (Exper. database match) = 8.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-005 atm-m3/mole Group Method: 2.56E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.988E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -3.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5480 Biowin2 (Non-Linear Model) : 0.6304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2122 (months ) Biowin4 (Primary Survey Model) : 3.3726 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5162 Biowin6 (MITI Non-Linear Model): 0.2758 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0376 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): 4.79 Pa (0.0359 mm Hg) Log Koa (Koawin est ): 6.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E-007 Octanol/air (Koa) model: 1.59E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.26E-005 Mackay model : 5.01E-005 Octanol/air (Koa) model: 0.000127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4797 E-12 cm3/molecule-sec Half-Life = 1.952 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.423 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.64E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 229.2 Log Koc: 2.360 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 = 1.952 (BCF = 89.48) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 0.00256 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.797 hours Half-Life from Model Lake : 140.3 hours (5.844 days) Removal In Wastewater Treatment: Total removal: 54.75 percent Total biodegradation: 0.11 percent Total sludge adsorption: 8.87 percent Total to Air: 45.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.54 46.8 1000 Water 13.8 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 1.02 1.3e+004 0 Persistence Time: 656 hr
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