(Dodecyloxy)acetic acid
CCCCCCCCCCCCOCC(=O)O
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16/h2-13H2,1H3,(H,15,16)
RFLZOPFYDJEUDJ-UHFFFAOYSA-N
CSID:3393710, http://www.chemspider.com/Chemical-Structure.3393710.html (accessed 22:59, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.68 (Adapted Stein & Brown method) Melting Pt (deg C): 111.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-005 (Modified Grain method) Subcooled liquid VP: 0.00015 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): 5.837 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.24 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 : 1.02E-006 atm-m3/mole Group Method: 3.70E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.146E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -4.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4650 Biowin2 (Non-Linear Model) : 0.1972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3134 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1401 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7612 Biowin6 (MITI Non-Linear Model): 0.8418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6802 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): 0.02 Pa (0.00015 mm Hg) Log Koa (Koawin est ): 9.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00015 Octanol/air (Koa) model: 0.000309 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00539 Mackay model : 0.0119 Octanol/air (Koa) model: 0.0241 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4422 E-12 cm3/molecule-sec Half-Life = 0.376 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.513 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00862 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 101.2 Log Koc: 2.005 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: 4.72 (estimated) Volatilization from Water: Henry LC: 1.02E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 898.9 hours (37.45 days) Half-Life from Model Lake : 9937 hours (414.1 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.18 9.03 1000 Water 23.9 208 1000 Soil 65.7 416 1000 Sediment 9.26 1.87e+003 0 Persistence Time: 313 hr
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