Pentadecanedioic acid
C(CCCCCCC(=O)O)CCCCCCC(=O)O
InChI=1S/C15H28O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2,(H,16,17)(H,18,19)
BTZVDPWKGXMQFW-UHFFFAOYSA-N
CSID:141102, http://www.chemspider.com/Chemical-Structure.141102.html (accessed 10:16, Apr 18, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.07 (Adapted Stein & Brown method) Melting Pt (deg C): 165.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-007 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 4.72 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1572 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 : 1.22E-010 atm-m3/mole Group Method: 1.81E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.125E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -8.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7632 Biowin2 (Non-Linear Model) : 0.6052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3264 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2259 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9065 Biowin6 (MITI Non-Linear Model): 0.9252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5475 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): 0.000401 Pa (3.01E-006 mm Hg) Log Koa (Koawin est ): 12.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00748 Octanol/air (Koa) model: 2.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.213 Mackay model : 0.374 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.3068 E-12 cm3/molecule-sec Half-Life = 0.584 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5304 Log Koc: 3.725 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: 4.65 (estimated) Volatilization from Water: Henry LC: 1.81E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.339E+007 hours (2.224E+006 days) Half-Life from Model Lake : 5.824E+008 hours (2.427E+007 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.000676 14 1000 Water 16.8 208 1000 Soil 77.6 416 1000 Sediment 5.59 1.87e+003 0 Persistence Time: 490 hr
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