4-(Dodecyloxy)benzoic acid
CCCCCCCCCCCCOc1ccc(cc1)C(=O)O
InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)
ALQLYJHDBAKLBB-UHFFFAOYSA-N
CSID:67867, http://www.chemspider.com/Chemical-Structure.67867.html (accessed 00:17, Mar 29, 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) = 7.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.23 (Adapted Stein & Brown method) Melting Pt (deg C): 155.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-007 (Modified Grain method) MP (exp database): 95 deg C Subcooled liquid VP: 2.67E-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): 0.005864 log Kow used: 7.36 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1100 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021802 mg/L Wat Sol (Exper. database match) = 1100.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-007 atm-m3/mole Group Method: 1.58E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.851E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.36 (KowWin est) Log Kaw used: -5.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0189 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8500 (weeks ) Biowin4 (Primary Survey Model) : 3.7595 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9495 Biowin6 (MITI Non-Linear Model): 0.9353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7865 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): 0.000356 Pa (2.67E-006 mm Hg) Log Koa (Koawin est ): 12.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00843 Octanol/air (Koa) model: 0.948 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.233 Mackay model : 0.403 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.1315 E-12 cm3/molecule-sec Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.995 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.318 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8666 Log Koc: 3.938 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 = 1.000 (BCF = 10) log Kow used: 7.36 (estimated) Volatilization from Water: Henry LC: 1.58E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 650.5 hours (27.1 days) Half-Life from Model Lake : 7243 hours (301.8 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.266 7.99 1000 Water 3.92 360 1000 Soil 28.9 720 1000 Sediment 66.9 3.24e+003 0 Persistence Time: 1.24e+003 hr
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