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Isopropyl bis(4-bromophenyl)(hydroxy)acetate
CC(C)OC(=O)C(c1ccc(cc1)Br)(c2ccc(cc2)Br)O
InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
FOANIXZHAMJWOI-UHFFFAOYSA-N
CSID:26916, http://www.chemspider.com/Chemical-Structure.26916.html (accessed 17:35, Apr 27, 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) = 4.90 Log Kow (Exper. database match) = 5.40 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.94 (Adapted Stein & Brown method) Melting Pt (deg C): 170.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.76E-009 (Modified Grain method) MP (exp database): 77 deg C VP (exp database): 8.20E-08 mm Hg at 20 deg C Subcooled liquid VP: 2.68E-007 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1619 log Kow used: 5.40 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.1 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1487 mg/L Wat Sol (Exper. database match) = 0.10 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-008 atm-m3/mole Group Method: Incomplete Exper Database: 4.62E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.352E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (exp database) Log Kaw used: -4.724 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3133 Biowin2 (Non-Linear Model) : 0.0168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9092 (months ) Biowin4 (Primary Survey Model) : 2.9986 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1993 Biowin6 (MITI Non-Linear Model): 0.0438 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4147 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): 3.57E-005 Pa (2.68E-007 mm Hg) Log Koa (Koawin est ): 10.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.084 Octanol/air (Koa) model: 0.00327 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.752 Mackay model : 0.87 Octanol/air (Koa) model: 0.207 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.5236 E-12 cm3/molecule-sec Half-Life = 1.640 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.675 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1953 Log Koc: 3.291 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.015E-004 L/mol-sec Kb Half-Life at pH 8: 109.016 years Kb Half-Life at pH 7: 1090.164 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.458 (BCF = 2871) log Kow used: 5.40 (expkow database) Volatilization from Water: Henry LC: 4.62E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2624 hours (109.3 days) Half-Life from Model Lake : 2.88E+004 hours (1200 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.14 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 0.183 39.4 1000 Water 5.14 1.44e+003 1000 Soil 58.4 2.88e+003 1000 Sediment 36.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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