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13-(6-Hepten-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid
O=C(O)CCC(C)CCCC(C)CCCC(C(=O)OCCCCC/C=C)C
InChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25)
PASMASQJCDKBJK-UHFFFAOYSA-N
CSID:9968992, http://www.chemspider.com/Chemical-Structure.9968992.html (accessed 23:06, Apr 27, 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) = 8.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.39 (Adapted Stein & Brown method) Melting Pt (deg C): 167.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-008 (Modified Grain method) Subcooled liquid VP: 6.77E-007 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): 0.0004394 log Kow used: 8.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-007 atm-m3/mole Group Method: 5.48E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.647E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.60 (KowWin est) Log Kaw used: -5.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8123 Biowin2 (Non-Linear Model) : 0.9088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8585 (weeks ) Biowin4 (Primary Survey Model) : 3.9103 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6090 Biowin6 (MITI Non-Linear Model): 0.6200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5757 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): 9.03E-005 Pa (6.77E-007 mm Hg) Log Koa (Koawin est ): 13.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0332 Octanol/air (Koa) model: 11.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.546 Mackay model : 0.727 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.9106 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.473 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): 0.636 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.526E+004 Log Koc: 4.402 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.264E-003 L/mol-sec Kb Half-Life at pH 8: 4.172 years Kb Half-Life at pH 7: 41.725 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 8.60 (estimated) Volatilization from Water: Henry LC: 5.48E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.09E+004 hours (870.8 days) Half-Life from Model Lake : 2.282E+005 hours (9507 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 0.117 4.07 1000 Water 3.62 360 1000 Soil 30.5 720 1000 Sediment 65.7 3.24e+003 0 Persistence Time: 1.31e+003 hr
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