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3-Methylbutyl benzoate
CC(C)CCOC(=O)c1ccccc1
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
MLLAPOCBLWUFAP-UHFFFAOYSA-N
CSID:6925, http://www.chemspider.com/Chemical-Structure.6925.html (accessed 17:16, May 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) = 3.72 Log Kow (Exper. database match) = 4.15 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.98 (Adapted Stein & Brown method) Melting Pt (deg C): 21.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0151 (Mean VP of Antoine & Grain methods) BP (exp database): 261 deg C VP (exp database): 1.42E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 13.68 log Kow used: 4.15 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.791 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-004 atm-m3/mole Group Method: 8.29E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.792E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (exp database) Log Kaw used: -2.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9583 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9365 (weeks ) Biowin4 (Primary Survey Model) : 3.8042 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5740 Biowin6 (MITI Non-Linear Model): 0.6943 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4760 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): 18.9 Pa (0.142 mm Hg) Log Koa (Koawin est ): 6.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-007 Octanol/air (Koa) model: 7.85E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.72E-006 Mackay model : 1.27E-005 Octanol/air (Koa) model: 6.28E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.6022 E-12 cm3/molecule-sec Half-Life = 1.620 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.441 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 752 Log Koc: 2.876 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 = 2.496 (BCF = 313) log Kow used: 4.15 (expkow database) Volatilization from Water: Henry LC: 8.29E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 11.21 hours Half-Life from Model Lake : 238.5 hours (9.939 days) Removal In Wastewater Treatment: Total removal: 39.36 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.44 percent Total to Air: 2.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.96 38.9 1000 Water 20.1 360 1000 Soil 73.4 720 1000 Sediment 3.55 3.24e+003 0 Persistence Time: 470 hr
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