2-Hydroxy-6-(9-methyldecyl)benzoic acid
CC(C)CCCCCCCCc1cccc(c1C(=O)O)O
InChI=1S/C18H28O3/c1-14(2)10-7-5-3-4-6-8-11-15-12-9-13-16(19)17(15)18(20)21/h9,12-14,19H,3-8,10-11H2,1-2H3,(H,20,21)
GTFMLRZLGJZNBV-UHFFFAOYSA-N
CSID:17256255, http://www.chemspider.com/Chemical-Structure.17256255.html (accessed 17:04, Oct 4, 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) = 6.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.41 (Adapted Stein & Brown method) Melting Pt (deg C): 170.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-008 (Modified Grain method) Subcooled liquid VP: 3.95E-007 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): 0.0699 log Kow used: 6.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-007 atm-m3/mole Group Method: 2.50E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.826E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.87 (KowWin est) Log Kaw used: -4.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9557 Biowin2 (Non-Linear Model) : 0.9407 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6224 (weeks-months) Biowin4 (Primary Survey Model) : 3.4048 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5484 Biowin6 (MITI Non-Linear Model): 0.5495 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6312 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.27E-005 Pa (3.95E-007 mm Hg) Log Koa (Koawin est ): 11.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.057 Octanol/air (Koa) model: 0.167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.673 Mackay model : 0.82 Octanol/air (Koa) model: 0.93 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0843 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.847 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.585E+004 Log Koc: 4.200 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 = 1.750 (BCF = 56.23) log Kow used: 6.87 (estimated) Volatilization from Water: Henry LC: 2.67E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3752 hours (156.3 days) Half-Life from Model Lake : 4.107E+004 hours (1711 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 0.0681 5.69 1000 Water 2.16 900 1000 Soil 31.5 1.8e+003 1000 Sediment 66.2 8.1e+003 0 Persistence Time: 3.13e+003 hr
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