2-Propyl-4-pentenoic acid
CCCC(CC=C)C(=O)O
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)
UMYDNZXEHYSVFY-UHFFFAOYSA-N
CSID:94669, http://www.chemspider.com/Chemical-Structure.94669.html (accessed 03:31, Dec 4, 2023)
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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.83 (Adapted Stein & Brown method) Melting Pt (deg C): 36.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0504 (Modified Grain method) Subcooled liquid VP: 0.0639 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): 789.6 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1899.2 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 : 2.23E-006 atm-m3/mole Group Method: 1.14E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.194E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -4.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7525 Biowin2 (Non-Linear Model) : 0.8365 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2495 (weeks ) Biowin4 (Primary Survey Model) : 4.0281 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5868 Biowin6 (MITI Non-Linear Model): 0.7003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6348 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): 8.52 Pa (0.0639 mm Hg) Log Koa (Koawin est ): 6.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E-007 Octanol/air (Koa) model: 1.78E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.27E-005 Mackay model : 2.82E-005 Octanol/air (Koa) model: 0.000142 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.8992 E-12 cm3/molecule-sec Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.901 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): 2.04E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.06 Log Koc: 1.381 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: 2.82 (estimated) Volatilization from Water: Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 613.7 hours (25.57 days) Half-Life from Model Lake : 6794 hours (283.1 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.558 5.82 1000 Water 25.8 360 1000 Soil 73.4 720 1000 Sediment 0.31 3.24e+003 0 Persistence Time: 459 hr
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