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4-(Hexyloxy)phenyl 4-(allyloxy)benzoate
CCCCCCOc1ccc(cc1)OC(=O)c2ccc(cc2)OCC=C
InChI=1S/C22H26O4/c1-3-5-6-7-17-25-20-12-14-21(15-13-20)26-22(23)18-8-10-19(11-9-18)24-16-4-2/h4,8-15H,2-3,5-7,16-17H2,1H3
CQAGCDLZFGJYEI-UHFFFAOYSA-N
CSID:2745241, http://www.chemspider.com/Chemical-Structure.2745241.html (accessed 14:49, Apr 26, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.09 (Adapted Stein & Brown method) Melting Pt (deg C): 162.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-008 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.01612 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0045888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.212E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -5.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1252 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7382 (weeks-months) Biowin4 (Primary Survey Model) : 3.9886 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7731 Biowin6 (MITI Non-Linear Model): 0.7365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1386 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): 0.000145 Pa (1.09E-006 mm Hg) Log Koa (Koawin est ): 11.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0206 Octanol/air (Koa) model: 0.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.427 Mackay model : 0.623 Octanol/air (Koa) model: 0.865 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.5662 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.22E+004 Log Koc: 4.794 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.578E-002 L/mol-sec Kb Half-Life at pH 8: 175.219 days Kb Half-Life at pH 7: 4.797 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.311 (BCF = 2.047e+004) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 2.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4538 hours (189.1 days) Half-Life from Model Lake : 4.966E+004 hours (2069 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 0.0404 2.74 1000 Water 2.61 900 1000 Soil 31.7 1.8e+003 1000 Sediment 65.7 8.1e+003 0 Persistence Time: 2.91e+003 hr
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