Try beta.chemspider
3-Methylbutyl salicylate
CC(C)CCOC(=O)c1ccccc1O
InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3
PMGCQNGBLMMXEW-UHFFFAOYSA-N
CSID:6612, http://www.chemspider.com/Chemical-Structure.6612.html (accessed 15:17, Apr 26, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.01 (Adapted Stein & Brown method) Melting Pt (deg C): 82.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000651 (Modified Grain method) BP (exp database): 278 deg C Subcooled liquid VP: 0.0023 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): 21.89 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 145 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.335 mg/L Wat Sol (Exper. database match) = 145.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-005 atm-m3/mole Group Method: 1.02E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.149E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -3.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9384 Biowin2 (Non-Linear Model) : 0.9936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9355 (weeks ) Biowin4 (Primary Survey Model) : 3.8159 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5824 Biowin6 (MITI Non-Linear Model): 0.6741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4339 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): 0.307 Pa (0.0023 mm Hg) Log Koa (Koawin est ): 7.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E-006 Octanol/air (Koa) model: 1.32E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000353 Mackay model : 0.000782 Octanol/air (Koa) model: 0.00105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.8855 E-12 cm3/molecule-sec Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.601 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000568 (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 : 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 = 2.761 (BCF = 576.5) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 1.41E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 61.4 hours (2.558 days) Half-Life from Model Lake : 790.8 hours (32.95 days) Removal In Wastewater Treatment: Total removal: 55.71 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.87 percent Total to Air: 0.33 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.23 15.2 1000 Water 21.4 360 1000 Soil 69.4 720 1000 Sediment 8 3.24e+003 0 Persistence Time: 500 hr
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