9,10-Dioxooctadecanoic acid
CCCCCCCCC(=O)C(=O)CCCCCCCC(=O)O
InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h2-15H2,1H3,(H,21,22)
UCJSYDRGZVWHJS-UHFFFAOYSA-N
CSID:4472334, http://www.chemspider.com/Chemical-Structure.4472334.html (accessed 12:52, Oct 2, 2023)
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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.38 (Adapted Stein & Brown method) Melting Pt (deg C): 164.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-008 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 5.458 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33443 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 : 5.84E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.896E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -8.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7799 Biowin2 (Non-Linear Model) : 0.7424 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1716 (weeks ) Biowin4 (Primary Survey Model) : 4.0516 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6560 Biowin6 (MITI Non-Linear Model): 0.6621 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9894 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): 0.000237 Pa (1.78E-006 mm Hg) Log Koa (Koawin est ): 12.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0126 Octanol/air (Koa) model: 2.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.313 Mackay model : 0.503 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.6861 E-12 cm3/molecule-sec Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.199 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.4 Log Koc: 2.095 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: 4.30 (estimated) Volatilization from Water: Henry LC: 5.84E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.772E+007 hours (7.384E+005 days) Half-Life from Model Lake : 1.933E+008 hours (8.055E+006 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.00154 10.4 1000 Water 15.2 360 1000 Soil 81 720 1000 Sediment 3.74 3.24e+003 0 Persistence Time: 810 hr
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