Try beta.chemspider
2-Ethylbutanoic acid
CCC(CC)C(=O)O
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
OXQGTIUCKGYOAA-UHFFFAOYSA-N
CSID:6649, http://www.chemspider.com/Chemical-Structure.6649.html (accessed 15:19, Jun 14, 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) = 1.98 Log Kow (Exper. database match) = 1.68 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 195.80 (Adapted Stein & Brown method) Melting Pt (deg C): 15.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.486 (Mean VP of Antoine & Grain methods) MP (exp database): -31.8 deg C BP (exp database): 194 deg C VP (exp database): 1.88E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9456 log Kow used: 1.68 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.8e+004 mg/L (20 deg C) Exper. Ref: RIEMENSCHNEIDER,W (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17781 mg/L Wat Sol (Exper. database match) = 18000.00 Exper. Ref: RIEMENSCHNEIDER,W (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-006 atm-m3/mole Group Method: 1.81E-006 atm-m3/mole Exper Database: 1.60E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.855E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (exp database) Log Kaw used: -4.184 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7649 Biowin2 (Non-Linear Model) : 0.8810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3071 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0657 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5967 Biowin6 (MITI Non-Linear Model): 0.7512 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7498 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): 25.1 Pa (0.188 mm Hg) Log Koa (Koawin est ): 5.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E-007 Octanol/air (Koa) model: 1.79E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.32E-006 Mackay model : 9.57E-006 Octanol/air (Koa) model: 1.44E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.3535 E-12 cm3/molecule-sec Half-Life = 1.998 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.95E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.074 Log Koc: 0.850 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: 1.68 (expkow database) Volatilization from Water: Henry LC: 1.6E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 395.5 hours (16.48 days) Half-Life from Model Lake : 4405 hours (183.5 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.72 48 1000 Water 33.1 208 1000 Soil 62.1 416 1000 Sediment 0.0813 1.87e+003 0 Persistence Time: 276 hr
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