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4-{4-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexyl}phenyl acetate
CC(=O)Oc1ccc(cc1)C2CCC(CC2)CCC3OCCO3
InChI=1S/C19H26O4/c1-14(20)23-18-9-7-17(8-10-18)16-5-2-15(3-6-16)4-11-19-21-12-13-22-19/h7-10,15-16,19H,2-6,11-13H2,1H3
LWWSSKGPVNNPFQ-UHFFFAOYSA-N
CSID:2854743, http://www.chemspider.com/Chemical-Structure.2854743.html (accessed 13:10, Apr 24, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.89 (Adapted Stein & Brown method) Melting Pt (deg C): 139.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-007 (Modified Grain method) Subcooled liquid VP: 8.85E-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): 1.144 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.282E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -5.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1301 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5435 (weeks-months) Biowin4 (Primary Survey Model) : 3.5293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3771 Biowin6 (MITI Non-Linear Model): 0.1607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6384 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): 0.00118 Pa (8.85E-006 mm Hg) Log Koa (Koawin est ): 10.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00254 Octanol/air (Koa) model: 0.00254 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0841 Mackay model : 0.169 Octanol/air (Koa) model: 0.169 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0228 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.887 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 553.4 Log Koc: 2.743 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.933E-001 L/mol-sec Kb Half-Life at pH 8: 11.571 days Kb Half-Life at pH 7: 115.713 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.837 (BCF = 686.7) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 9.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.135E+004 hours (472.7 days) Half-Life from Model Lake : 1.239E+005 hours (5163 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.187 7.77 1000 Water 13.2 900 1000 Soil 74.5 1.8e+003 1000 Sediment 12.1 8.1e+003 0 Persistence Time: 1.39e+003 hr
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