- 2 of 2 defined stereocentres
4-[(3R,4S)-4-(4-Acetoxyphenyl)-3-hexanyl]phenyl acetate
CC[C@H](c1ccc(cc1)OC(=O)C)[C@@H](CC)c2ccc(cc2)OC(=O)C
InChI=1S/C22H26O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h7-14,21-22H,5-6H2,1-4H3/t21-,22+
GWEREDCWIUZACS-SZPZYZBQSA-N
CSID:571002, http://www.chemspider.com/Chemical-Structure.571002.html (accessed 18:45, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.27 (Adapted Stein & Brown method) Melting Pt (deg C): 76.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-006 (Modified Grain method) Subcooled liquid VP: 5.23E-006 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): 0.07153 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.102E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -4.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0365 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5466 (weeks-months) Biowin4 (Primary Survey Model) : 3.6572 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4918 Biowin6 (MITI Non-Linear Model): 0.4033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0127 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): 0.000697 Pa (5.23E-006 mm Hg) Log Koa (Koawin est ): 10.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0043 Octanol/air (Koa) model: 0.0118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.134 Mackay model : 0.256 Octanol/air (Koa) model: 0.486 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3822 E-12 cm3/molecule-sec Half-Life = 0.695 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.165E+004 Log Koc: 4.620 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.696E+000 L/mol-sec Kb Half-Life at pH 8: 4.730 days Kb Half-Life at pH 7: 47.299 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.728 (BCF = 5341) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 2.86E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3856 hours (160.7 days) Half-Life from Model Lake : 4.222E+004 hours (1759 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.221 16.7 1000 Water 5.14 900 1000 Soil 43.2 1.8e+003 1000 Sediment 51.5 8.1e+003 0 Persistence Time: 2.35e+003 hr
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