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1-Bromo-4-fluoro-2-(methoxymethoxy)benzene
COCOC1=C(C=CC(=C1)F)Br
InChI=1S/C8H8BrFO2/c1-11-5-12-8-4-6(10)2-3-7(8)9/h2-4H,5H2,1H3
BYINJCPFBLKYCH-UHFFFAOYSA-N
CSID:8998926, http://www.chemspider.com/Chemical-Structure.8998926.html (accessed 11:15, Jun 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 238.63 (Adapted Stein & Brown method) Melting Pt (deg C): 44.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0317 (Modified Grain method) Subcooled liquid VP: 0.0476 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): 94.91 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 274.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-006 atm-m3/mole Group Method: 2.08E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.033E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -4.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5001 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0700 (months ) Biowin4 (Primary Survey Model) : 3.4359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4682 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4170 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): 6.35 Pa (0.0476 mm Hg) Log Koa (Koawin est ): 7.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73E-007 Octanol/air (Koa) model: 2.75E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.71E-005 Mackay model : 3.78E-005 Octanol/air (Koa) model: 0.00022 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9684 E-12 cm3/molecule-sec Half-Life = 0.894 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.724 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.74E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 58.38 Log Koc: 1.766 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 = 1.535 (BCF = 34.26) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 0.00208 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.996 hours Half-Life from Model Lake : 150.3 hours (6.264 days) Removal In Wastewater Treatment: Total removal: 47.59 percent Total biodegradation: 0.08 percent Total sludge adsorption: 3.56 percent Total to Air: 43.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.19 21.4 1000 Water 25.2 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 0.499 1.3e+004 0 Persistence Time: 366 hr
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