Try beta.chemspider
3-Cyclohexylpropanoic acid
C1CCC(CC1)CCC(=O)O
InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)
HJZLEGIHUQOJBA-UHFFFAOYSA-N
CSID:62903, http://www.chemspider.com/Chemical-Structure.62903.html (accessed 12:01, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.76 (Adapted Stein & Brown method) Melting Pt (deg C): 57.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00646 (Mean VP of Antoine & Grain methods) MP (exp database): 16 deg C BP (exp database): 276.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 249 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2328.2 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 : 1.75E-006 atm-m3/mole Group Method: 4.55E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.333E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -4.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7459 Biowin2 (Non-Linear Model) : 0.8074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2185 (weeks ) Biowin4 (Primary Survey Model) : 4.0079 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6384 Biowin6 (MITI Non-Linear Model): 0.7431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5142 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): 0.897 Pa (0.00673 mm Hg) Log Koa (Koawin est ): 7.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.34E-006 Octanol/air (Koa) model: 7.5E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000121 Mackay model : 0.000267 Octanol/air (Koa) model: 0.0006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.4700 E-12 cm3/molecule-sec Half-Life = 0.794 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.529 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.29 Log Koc: 1.684 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: 3.34 (estimated) Volatilization from Water: Henry LC: 4.55E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1610 hours (67.07 days) Half-Life from Model Lake : 1.766E+004 hours (736 days) Removal In Wastewater Treatment: Total removal: 9.90 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.71 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.26 19.1 1000 Water 23.3 360 1000 Soil 74.7 720 1000 Sediment 0.749 3.24e+003 0 Persistence Time: 503 hr
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