2,4-Dibromo-3-hydroxyestra-1(10),2,4-trien-17-yl acetate
CC(=O)OC1CCC2C1(CCC3C2CCc4c3cc(c(c4Br)O)Br)C
InChI=1S/C20H24Br2O3/c1-10(23)25-17-6-5-15-12-3-4-13-14(9-16(21)19(24)18(13)22)11(12)7-8-20(15,17)2/h9,11-12,15,17,24H,3-8H2,1-2H3
YGDGJBWJHHTLMF-UHFFFAOYSA-N
CSID:456364, http://www.chemspider.com/Chemical-Structure.456364.html (accessed 19:42, Apr 19, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.55 (Adapted Stein & Brown method) Melting Pt (deg C): 196.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-010 (Modified Grain method) Subcooled liquid VP: 2.91E-008 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): 0.007352 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-010 atm-m3/mole Group Method: 7.92E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.803E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -7.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5175 Biowin2 (Non-Linear Model) : 0.0670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7184 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8376 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1960 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1850 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): 3.88E-006 Pa (2.91E-008 mm Hg) Log Koa (Koawin est ): 14.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.773 Octanol/air (Koa) model: 85.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.9447 E-12 cm3/molecule-sec Half-Life = 0.511 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.128 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.001E+005 Log Koc: 5.602 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.081 (BCF = 1.204e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 7.92E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.606E+008 hours (6.693E+006 days) Half-Life from Model Lake : 1.752E+009 hours (7.302E+007 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.000301 12.3 1000 Water 0.721 4.32e+003 1000 Soil 54.3 8.64e+003 1000 Sediment 45 3.89e+004 0 Persistence Time: 1.45e+004 hr
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