2-Tridecyn-1-yl 4-butylbenzoate
CCCCCCCCCCC#CCOC(=O)c1ccc(cc1)CCCC
InChI=1S/C24H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-21-26-24(25)23-19-17-22(18-20-23)16-6-4-2/h17-20H,3-13,16,21H2,1-2H3
FNYBMLUZFCIXFZ-UHFFFAOYSA-N
CSID:462243, http://www.chemspider.com/Chemical-Structure.462243.html (accessed 09:43, 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) = 9.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.94 (Adapted Stein & Brown method) Melting Pt (deg C): 164.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-008 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 0.0001106 log Kow used: 9.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.743e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.380E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.03 (KowWin est) Log Kaw used: -2.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0235 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0733 (weeks ) Biowin4 (Primary Survey Model) : 4.0319 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5661 Biowin6 (MITI Non-Linear Model): 0.5566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0217 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): 0.000205 Pa (1.54E-006 mm Hg) Log Koa (Koawin est ): 11.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0146 Octanol/air (Koa) model: 0.0383 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.345 Mackay model : 0.539 Octanol/air (Koa) model: 0.754 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.2949 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.772 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.442 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.279E+006 Log Koc: 6.107 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.683E-001 L/mol-sec Kb Half-Life at pH 8: 12.003 days Kb Half-Life at pH 7: 120.028 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.534 (BCF = 3.416) log Kow used: 9.03 (estimated) Volatilization from Water: Henry LC: 0.000168 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.507 hours Half-Life from Model Lake : 251.1 hours (10.46 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.178 5.54 1000 Water 3.68 360 1000 Soil 29.2 720 1000 Sediment 66.9 3.24e+003 0 Persistence Time: 1.27e+003 hr
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