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2-Methyl-1-phenyl-2-propanyl propionate
CCC(=O)OC(C)(C)Cc1ccccc1
InChI=1S/C13H18O2/c1-4-12(14)15-13(2,3)10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
BLKIYRRGHOQSPP-UHFFFAOYSA-N
CSID:95213, http://www.chemspider.com/Chemical-Structure.95213.html (accessed 05:56, Jun 1, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.09 (Adapted Stein & Brown method) Melting Pt (deg C): 38.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00743 (Modified Grain method) Subcooled liquid VP: 0.00991 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): 17.74 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.182 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-005 atm-m3/mole Group Method: 9.96E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.137E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -2.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8223 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6186 (weeks-months) Biowin4 (Primary Survey Model) : 3.5620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5458 Biowin6 (MITI Non-Linear Model): 0.5937 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0802 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.32 Pa (0.00991 mm Hg) Log Koa (Koawin est ): 6.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E-006 Octanol/air (Koa) model: 1.16E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.2E-005 Mackay model : 0.000182 Octanol/air (Koa) model: 9.29E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7853 E-12 cm3/molecule-sec Half-Life = 1.576 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.916 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1133 Log Koc: 3.054 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.891E-002 L/mol-sec Kb Half-Life at pH 8: 206.149 days Kb Half-Life at pH 7: 5.644 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.329 (BCF = 213.5) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 9.96E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 85.89 hours (3.579 days) Half-Life from Model Lake : 1057 hours (44.06 days) Removal In Wastewater Treatment: Total removal: 27.32 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.62 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.11 37.8 1000 Water 16.6 900 1000 Soil 79 1.8e+003 1000 Sediment 3.31 8.1e+003 0 Persistence Time: 1.09e+003 hr
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