2,13-Dimethyltetradecanedioic acid
O=C(O)C(C)CCCCCCCCCCC(C(=O)O)C
InChI=1S/C16H30O4/c1-13(15(17)18)11-9-7-5-3-4-6-8-10-12-14(2)16(19)20/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20)
YDLYHCMMGSPGLH-UHFFFAOYSA-N
CSID:9360372, http://www.chemspider.com/Chemical-Structure.9360372.html (accessed 23:37, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.68 (Adapted Stein & Brown method) Melting Pt (deg C): 160.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-007 (Modified Grain method) Subcooled liquid VP: 3.45E-006 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): 1.994 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-010 atm-m3/mole Group Method: 6.14E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.627E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -8.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7566 Biowin2 (Non-Linear Model) : 0.5567 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2954 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2056 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6160 Biowin6 (MITI Non-Linear Model): 0.6594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9787 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): 0.00046 Pa (3.45E-006 mm Hg) Log Koa (Koawin est ): 13.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00652 Octanol/air (Koa) model: 3.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.191 Mackay model : 0.343 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0843 E-12 cm3/molecule-sec Half-Life = 0.560 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.726 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7862 Log Koc: 3.896 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: 4.99 (estimated) Volatilization from Water: Henry LC: 6.14E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.614E+007 hours (6.724E+005 days) Half-Life from Model Lake : 1.761E+008 hours (7.335E+006 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.0021 13.5 1000 Water 15.5 208 1000 Soil 73.8 416 1000 Sediment 10.8 1.87e+003 0 Persistence Time: 515 hr
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