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4-[(4-Bromobenzyl)oxy]-3-ethoxybenzoic acid
Brc1ccc(cc1)COc2ccc(C(=O)O)cc2OCC
InChI=1S/C16H15BrO4/c1-2-20-15-9-12(16(18)19)5-8-14(15)21-10-11-3-6-13(17)7-4-11/h3-9H,2,10H2,1H3,(H,18,19)
DWXKJKSWOXAWEF-UHFFFAOYSA-N
CSID:7001006, http://www.chemspider.com/Chemical-Structure.7001006.html (accessed 02:04, Jul 4, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.70 (Adapted Stein & Brown method) Melting Pt (deg C): 185.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-008 (Modified Grain method) Subcooled liquid VP: 7.46E-007 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): 0.7069 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-011 atm-m3/mole Group Method: 2.18E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.020E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -9.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9107 Biowin2 (Non-Linear Model) : 0.9631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2587 (weeks-months) Biowin4 (Primary Survey Model) : 3.3495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6532 Biowin6 (MITI Non-Linear Model): 0.5361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7288 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): 9.95E-005 Pa (7.46E-007 mm Hg) Log Koa (Koawin est ): 13.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0302 Octanol/air (Koa) model: 15.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.521 Mackay model : 0.707 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7737 E-12 cm3/molecule-sec Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.179 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 900.6 Log Koc: 2.955 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 = 0.500 (BCF = 3.162) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 2.18E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.033E+006 hours (2.097E+005 days) Half-Life from Model Lake : 5.491E+007 hours (2.288E+006 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.00359 12.4 1000 Water 9.74 900 1000 Soil 80.9 1.8e+003 1000 Sediment 9.37 8.1e+003 0 Persistence Time: 2.02e+003 hr
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