- Charge
2-Bromododecanoate
CCCCCCCCCCC(C(=O)[O-])Br
InChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)/p-1
HXKXBCBZXXQPPD-UHFFFAOYSA-M
CSID:13268904, http://www.chemspider.com/Chemical-Structure.13268904.html (accessed 16:34, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.97 (Adapted Stein & Brown method) Melting Pt (deg C): 110.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000168 (Modified Grain method) MP (exp database): 32 deg C Subcooled liquid VP: 0.000194 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): 1.275 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2087 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 : 1.07E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.841E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -4.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7496 Biowin2 (Non-Linear Model) : 0.0515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2740 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1349 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5539 Biowin6 (MITI Non-Linear Model): 0.2366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0527 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): 0.0259 Pa (0.000194 mm Hg) Log Koa (Koawin est ): 9.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000116 Octanol/air (Koa) model: 0.00104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00417 Mackay model : 0.00919 Octanol/air (Koa) model: 0.0771 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.7570 E-12 cm3/molecule-sec Half-Life = 0.838 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00668 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 490.2 Log Koc: 2.690 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 = 0.750 (BCF = 5.623) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 1.07E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 916 hours (38.17 days) Half-Life from Model Lake : 1.013E+004 hours (422.2 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 1.88 20.1 1000 Water 18.7 208 1000 Soil 56 416 1000 Sediment 23.4 1.87e+003 0 Persistence Time: 375 hr
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