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3,5-Dichloro-2-(2,2-diethoxyethoxy)benzaldehyde
Clc1cc(Cl)cc(c1OCC(OCC)OCC)C=O
InChI=1S/C13H16Cl2O4/c1-3-17-12(18-4-2)8-19-13-9(7-16)5-10(14)6-11(13)15/h5-7,12H,3-4,8H2,1-2H3
WCZDGBQTCCQMOX-UHFFFAOYSA-N
CSID:8790023, http://www.chemspider.com/Chemical-Structure.8790023.html (accessed 23:41, Apr 29, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.69 (Adapted Stein & Brown method) Melting Pt (deg C): 119.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26E-006 (Modified Grain method) Subcooled liquid VP: 6.23E-005 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): 12.55 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-010 atm-m3/mole Group Method: 5.23E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.338E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -7.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0417 Biowin2 (Non-Linear Model) : 0.0566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0540 (months ) Biowin4 (Primary Survey Model) : 3.3282 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5350 Biowin6 (MITI Non-Linear Model): 0.1884 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6203 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): 0.00831 Pa (6.23E-005 mm Hg) Log Koa (Koawin est ): 10.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000361 Octanol/air (Koa) model: 0.0242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0129 Mackay model : 0.0281 Octanol/air (Koa) model: 0.659 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.3894 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0205 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.57 Log Koc: 1.099 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 = 1.958 (BCF = 90.87) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 7.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.464E+006 hours (6.099E+004 days) Half-Life from Model Lake : 1.597E+007 hours (6.654E+005 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.00336 5.65 1000 Water 9.41 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.714 1.3e+004 0 Persistence Time: 2.77e+003 hr
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