Methyl 4-heptylbenzoate
CCCCCCCc1ccc(cc1)C(=O)OC
InChI=1S/C15H22O2/c1-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17-2/h9-12H,3-8H2,1-2H3
VSXNZWYZIJDUSW-UHFFFAOYSA-N
CSID:95950, http://www.chemspider.com/Chemical-Structure.95950.html (accessed 03:30, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.44 (Adapted Stein & Brown method) Melting Pt (deg C): 68.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000353 (Modified Grain method) Subcooled liquid VP: 0.000903 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): 0.8218 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-004 atm-m3/mole Group Method: 1.69E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.324E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -2.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9733 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0450 (weeks ) Biowin4 (Primary Survey Model) : 3.9391 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5838 Biowin6 (MITI Non-Linear Model): 0.6790 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1575 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): 0.12 Pa (0.000903 mm Hg) Log Koa (Koawin est ): 7.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E-005 Octanol/air (Koa) model: 5.97E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000899 Mackay model : 0.00199 Octanol/air (Koa) model: 0.000477 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8913 E-12 cm3/molecule-sec Half-Life = 1.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.976 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5178 Log Koc: 3.714 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.936E-002 L/mol-sec Kb Half-Life at pH 8: 1.135 years Kb Half-Life at pH 7: 11.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.398 (BCF = 2500) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 0.000169 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.865 hours Half-Life from Model Lake : 203.3 hours (8.469 days) Removal In Wastewater Treatment: Total removal: 85.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.31 percent Total to Air: 0.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.79 25.9 1000 Water 12.8 360 1000 Soil 57 720 1000 Sediment 28.4 3.24e+003 0 Persistence Time: 608 hr
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