Tridecanoic acid
CCCCCCCCCCCCC(=O)O
InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
SZHOJFHSIKHZHA-UHFFFAOYSA-N
CSID:12013, http://www.chemspider.com/Chemical-Structure.12013.html (accessed 19:43, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.50 (Adapted Stein & Brown method) Melting Pt (deg C): 91.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00067 (Modified Grain method) MP (exp database): 44.5 deg C BP (exp database): 312.4 deg C VP (exp database): 1.26E-05 mm Hg at 25 deg C Subcooled liquid VP: 1.96E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.88 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 33 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4091 mg/L Wat Sol (Exper. database match) = 33.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-005 atm-m3/mole Group Method: 1.31E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.005E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -3.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8266 Biowin2 (Non-Linear Model) : 0.9207 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3884 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1931 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7996 Biowin6 (MITI Non-Linear Model): 0.9017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9114 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): 0.00261 Pa (1.96E-005 mm Hg) Log Koa (Koawin est ): 8.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00115 Octanol/air (Koa) model: 0.00015 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0398 Mackay model : 0.0841 Octanol/air (Koa) model: 0.0118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4152 E-12 cm3/molecule-sec Half-Life = 0.694 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.326 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 546.9 Log Koc: 2.738 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: 5.49 (estimated) Volatilization from Water: Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 66.93 hours (2.789 days) Half-Life from Model Lake : 852.9 hours (35.54 days) Removal In Wastewater Treatment: Total removal: 88.16 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.37 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.64 16.7 1000 Water 16.3 208 1000 Soil 50.6 416 1000 Sediment 31.5 1.87e+003 0 Persistence Time: 397 hr
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