3-Methyl-2-buten-1-yl salicylate
CC(=CCOC(=O)c1ccccc1O)C
InChI=1S/C12H14O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-7,13H,8H2,1-2H3
MCAYDAOGSVHGEE-UHFFFAOYSA-N
CSID:45536, http://www.chemspider.com/Chemical-Structure.45536.html (accessed 10:00, Sep 26, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.96 (Adapted Stein & Brown method) Melting Pt (deg C): 84.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-005 (Modified Grain method) Subcooled liquid VP: 0.000275 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): 26.51 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.96 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 : 1.47E-005 atm-m3/mole Group Method: 4.45E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.575E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -3.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9393 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9400 (weeks ) Biowin4 (Primary Survey Model) : 3.8188 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5958 Biowin6 (MITI Non-Linear Model): 0.6186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5003 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): 0.0367 Pa (0.000275 mm Hg) Log Koa (Koawin est ): 7.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E-005 Octanol/air (Koa) model: 1.05E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00295 Mackay model : 0.0065 Octanol/air (Koa) model: 0.000839 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.5800 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.289 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1243 Log Koc: 3.095 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec Kb Half-Life at pH 8: 74.060 days Kb Half-Life at pH 7: 2.028 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.695 (BCF = 495.5) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.47E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 58.66 hours (2.444 days) Half-Life from Model Lake : 760.4 hours (31.68 days) Removal In Wastewater Treatment: Total removal: 51.48 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.62 percent Total to Air: 0.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0526 0.512 1000 Water 21.9 360 1000 Soil 71.2 720 1000 Sediment 6.86 3.24e+003 0 Persistence Time: 486 hr
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