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7-Bromobicyclo[2.2.1]hept-2-yl acetate
CC(=O)OC1CC2CCC1C2Br
InChI=1S/C9H13BrO2/c1-5(11)12-8-4-6-2-3-7(8)9(6)10/h6-9H,2-4H2,1H3
DPSPXRTZVZNQIK-UHFFFAOYSA-N
CSID:236920, http://www.chemspider.com/Chemical-Structure.236920.html (accessed 17:37, Jul 7, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 249.39 (Adapted Stein & Brown method) Melting Pt (deg C): 38.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.021 (Modified Grain method) Subcooled liquid VP: 0.0275 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): 118.4 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 156.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-005 atm-m3/mole Group Method: 5.23E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.440E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -3.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7646 Biowin2 (Non-Linear Model) : 0.3396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8532 (weeks ) Biowin4 (Primary Survey Model) : 3.7758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5685 Biowin6 (MITI Non-Linear Model): 0.1088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0852 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.67 Pa (0.0275 mm Hg) Log Koa (Koawin est ): 5.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E-007 Octanol/air (Koa) model: 1.76E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.96E-005 Mackay model : 6.55E-005 Octanol/air (Koa) model: 1.41E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2033 E-12 cm3/molecule-sec Half-Life = 1.485 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.818 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.75E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 216.6 Log Koc: 2.336 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 = 1.458 (BCF = 28.69) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 5.23E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1711 hours (71.28 days) Half-Life from Model Lake : 1.879E+004 hours (783 days) Removal In Wastewater Treatment: Total removal: 4.34 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.19 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.9 35.6 1000 Water 24 360 1000 Soil 73.8 720 1000 Sediment 0.278 3.24e+003 0 Persistence Time: 507 hr
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