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2-(2-Propyn-1-yl)octanoic acid
CCCCCCC(CC#C)C(=O)O
InChI=1S/C11H18O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h2,10H,3,5-9H2,1H3,(H,12,13)
DUQSBRQHALCSLC-UHFFFAOYSA-N
CSID:153035, http://www.chemspider.com/Chemical-Structure.153035.html (accessed 16:13, May 11, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.42 (Adapted Stein & Brown method) Melting Pt (deg C): 81.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000933 (Modified Grain method) Subcooled liquid VP: 0.00324 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): 99.5 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.68E-007 atm-m3/mole Group Method: 2.62E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.249E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -4.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8419 Biowin2 (Non-Linear Model) : 0.9482 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4593 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2394 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5973 Biowin6 (MITI Non-Linear Model): 0.7099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6156 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): 0.432 Pa (0.00324 mm Hg) Log Koa (Koawin est ): 8.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.94E-006 Octanol/air (Koa) model: 3.16E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000251 Mackay model : 0.000555 Octanol/air (Koa) model: 0.00252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.8384 E-12 cm3/molecule-sec Half-Life = 0.600 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.195 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): 0.000403 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 151 Log Koc: 2.179 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 2.62E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3018 hours (125.8 days) Half-Life from Model Lake : 3.304E+004 hours (1377 days) Removal In Wastewater Treatment: Total removal: 17.22 percent Total biodegradation: 0.22 percent Total sludge adsorption: 16.99 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.55 14.4 1000 Water 25.1 208 1000 Soil 72.3 416 1000 Sediment 1.03 1.87e+003 0 Persistence Time: 312 hr
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