Hexyl salicylate
CCCCCCOC(=O)c1ccccc1O
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
DUKPKQFHJQGTGU-UHFFFAOYSA-N
CSID:21212, http://www.chemspider.com/Chemical-Structure.21212.html (accessed 17:25, Dec 10, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.79 (Adapted Stein & Brown method) Melting Pt (deg C): 99.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-005 (Modified Grain method) Subcooled liquid VP: 0.00013 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): 6.084 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-005 atm-m3/mole Group Method: 1.20E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.173E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -3.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0401 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2029 (weeks ) Biowin4 (Primary Survey Model) : 4.0648 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7392 Biowin6 (MITI Non-Linear Model): 0.8443 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4396 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): 0.0173 Pa (0.00013 mm Hg) Log Koa (Koawin est ): 8.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000173 Octanol/air (Koa) model: 3.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00621 Mackay model : 0.0137 Octanol/air (Koa) model: 0.00294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.3069 E-12 cm3/molecule-sec Half-Life = 0.584 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2736 Log Koc: 3.437 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.196 (BCF = 1569) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 1.87E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 48.2 hours (2.008 days) Half-Life from Model Lake : 650.9 hours (27.12 days) Removal In Wastewater Treatment: Total removal: 79.58 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.73 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.998 14 1000 Water 17 360 1000 Soil 59.8 720 1000 Sediment 22.1 3.24e+003 0 Persistence Time: 582 hr
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