2,4-Dimethylbenzyl acetate
Cc1ccc(c(c1)C)COC(=O)C
InChI=1S/C11H14O2/c1-8-4-5-11(9(2)6-8)7-13-10(3)12/h4-6H,7H2,1-3H3
IRJIWPLWQGRUAY-UHFFFAOYSA-N
CSID:85366, http://www.chemspider.com/Chemical-Structure.85366.html (accessed 12:46, Apr 19, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.13 (Adapted Stein & Brown method) Melting Pt (deg C): 33.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0198 (Modified Grain method) Subcooled liquid VP: 0.0238 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): 109 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.648 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-005 atm-m3/mole Group Method: 1.73E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.260E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -3.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9462 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7958 (weeks ) Biowin4 (Primary Survey Model) : 3.6825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5779 Biowin6 (MITI Non-Linear Model): 0.6673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1088 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): 3.17 Pa (0.0238 mm Hg) Log Koa (Koawin est ): 6.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-007 Octanol/air (Koa) model: 5.28E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.41E-005 Mackay model : 7.56E-005 Octanol/air (Koa) model: 4.23E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9983 E-12 cm3/molecule-sec Half-Life = 0.594 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.131 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 358 Log Koc: 2.554 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.047E-001 L/mol-sec Kb Half-Life at pH 8: 19.824 days Kb Half-Life at pH 7: 198.236 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.745 (BCF = 55.61) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 1.73E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 453.2 hours (18.88 days) Half-Life from Model Lake : 5056 hours (210.7 days) Removal In Wastewater Treatment: Total removal: 7.63 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.40 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.18 14.3 1000 Water 24.6 360 1000 Soil 73.6 720 1000 Sediment 0.58 3.24e+003 0 Persistence Time: 472 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight