Try beta.chemspider
2-Bromoundecanoic acid
CCCCCCCCCC(C(=O)O)Br
InChI=1S/C11H21BrO2/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10H,2-9H2,1H3,(H,13,14)
NOLJPCPMOUBRJN-UHFFFAOYSA-N
CSID:92917, http://www.chemspider.com/Chemical-Structure.92917.html (accessed 16:52, Jun 3, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.77 (Adapted Stein & Brown method) Melting Pt (deg C): 101.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000375 (Modified Grain method) MP (exp database): 10 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.024 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.765 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.252E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -4.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7562 Biowin2 (Non-Linear Model) : 0.0622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3050 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1551 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5462 Biowin6 (MITI Non-Linear Model): 0.2322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0267 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): 0.05 Pa (0.000375 mm Hg) Log Koa (Koawin est ): 9.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6E-005 Octanol/air (Koa) model: 0.000448 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00216 Mackay model : 0.00478 Octanol/air (Koa) model: 0.0346 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3440 E-12 cm3/molecule-sec Half-Life = 0.943 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.315 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 265.8 Log Koc: 2.425 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: 4.78 (estimated) Volatilization from Water: Henry LC: 8.08E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1182 hours (49.24 days) Half-Life from Model Lake : 1.303E+004 hours (542.8 days) Removal In Wastewater Treatment: Total removal: 69.54 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.90 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.28 22.6 1000 Water 22.8 208 1000 Soil 64.8 416 1000 Sediment 10.1 1.87e+003 0 Persistence Time: 330 hr
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