Try beta.chemspider
6-Heptynoic acid
C#CCCCCC(=O)O
InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)
OFCPMJGTZUVUSM-UHFFFAOYSA-N
CSID:3580087, http://www.chemspider.com/Chemical-Structure.3580087.html (accessed 13:49, May 4, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 233.35 (Adapted Stein & Brown method) Melting Pt (deg C): 42.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.043 (Modified Grain method) Subcooled liquid VP: 0.0622 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): 7266 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6561 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 : 2.80E-007 atm-m3/mole Group Method: 4.25E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.824E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -4.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7602 Biowin2 (Non-Linear Model) : 0.8653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2850 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0513 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7157 Biowin6 (MITI Non-Linear Model): 0.8502 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1268 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): 8.29 Pa (0.0622 mm Hg) Log Koa (Koawin est ): 6.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E-007 Octanol/air (Koa) model: 1.26E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.31E-005 Mackay model : 2.89E-005 Octanol/air (Koa) model: 0.000101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3565 E-12 cm3/molecule-sec Half-Life = 0.866 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.387 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): 2.1E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.89 Log Koc: 1.143 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: 1.77 (estimated) Volatilization from Water: Henry LC: 4.25E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.547E+004 hours (644.8 days) Half-Life from Model Lake : 1.689E+005 hours (7038 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.909 20.7 1000 Water 27.4 208 1000 Soil 71.7 416 1000 Sediment 0.0716 1.87e+003 0 Persistence Time: 361 hr
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