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Hexyl 4-hydroxy-3-methoxybenzoate
CCCCCCOC(=O)c1ccc(c(c1)OC)O
InChI=1S/C14H20O4/c1-3-4-5-6-9-18-14(16)11-7-8-12(15)13(10-11)17-2/h7-8,10,15H,3-6,9H2,1-2H3
XMZOLZUIEQZXOB-UHFFFAOYSA-N
CSID:113983, http://www.chemspider.com/Chemical-Structure.113983.html (accessed 22:20, Apr 23, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.38 (Adapted Stein & Brown method) Melting Pt (deg C): 116.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-006 (Modified Grain method) Subcooled liquid VP: 3.06E-005 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): 5.11 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.81E-010 atm-m3/mole Group Method: 9.74E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.475E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -7.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1578 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0784 (weeks ) Biowin4 (Primary Survey Model) : 4.0986 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8373 Biowin6 (MITI Non-Linear Model): 0.8855 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6335 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): 0.00408 Pa (3.06E-005 mm Hg) Log Koa (Koawin est ): 11.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000735 Octanol/air (Koa) model: 0.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0259 Mackay model : 0.0556 Octanol/air (Koa) model: 0.912 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6822 E-12 cm3/molecule-sec Half-Life = 0.605 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.259 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0407 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1947 Log Koc: 3.289 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.114E-003 L/mol-sec Kb Half-Life at pH 8: 2.410 years Kb Half-Life at pH 7: 24.099 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.593 (BCF = 392.1) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 9.74E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.548E+004 hours (3978 days) Half-Life from Model Lake : 1.042E+006 hours (4.341E+004 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.145 14.5 1000 Water 16.2 360 1000 Soil 79.9 720 1000 Sediment 3.81 3.24e+003 0 Persistence Time: 749 hr
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