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2-[4-(Pentyloxy)phenyl]ethyl stearate
O=C(OCCc1ccc(OCCCCC)cc1)CCCCCCCCCCCCCCCCC
InChI=1S/C31H54O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31(32)34-28-26-29-22-24-30(25-23-29)33-27-20-6-4-2/h22-25H,3-21,26-28H2,1-2H3
YGBGLFDDABDVMD-UHFFFAOYSA-N
CSID:8498153, http://www.chemspider.com/Chemical-Structure.8498153.html (accessed 05:27, 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) = 12.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.81 (Adapted Stein & Brown method) Melting Pt (deg C): 203.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-010 (Modified Grain method) Subcooled liquid VP: 1.16E-008 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): 2.304e-008 log Kow used: 12.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7477e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-004 atm-m3/mole Group Method: 2.56E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.067E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.47 (KowWin est) Log Kaw used: -1.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0991 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7539 (weeks ) Biowin4 (Primary Survey Model) : 3.9384 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8544 Biowin6 (MITI Non-Linear Model): 0.8811 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4336 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): 1.55E-006 Pa (1.16E-008 mm Hg) Log Koa (Koawin est ): 14.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94 Octanol/air (Koa) model: 55.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.3984 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.993 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.816E+007 Log Koc: 7.582 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.512E-002 L/mol-sec Kb Half-Life at pH 8: 228.393 days Kb Half-Life at pH 7: 6.253 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 12.47 (estimated) Volatilization from Water: Henry LC: 0.00256 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.722 hours Half-Life from Model Lake : 212.4 hours (8.85 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.121 3.99 1000 Water 3.63 360 1000 Soil 30.1 720 1000 Sediment 66.2 3.24e+003 0 Persistence Time: 1.3e+003 hr
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