- 2 of 2 defined stereocentres
cis-1-Methyl-4-(4-methylpentyl)cyclohexanecarboxylic acid
CC(CCC[C@H]1CC[C@](CC1)(C(=O)O)C)C
InChI=1S/C14H26O2/c1-11(2)5-4-6-12-7-9-14(3,10-8-12)13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)/t12-,14+
HARNFRANZLWZKO-XBXGTLAGSA-N
CSID:16736804, http://www.chemspider.com/Chemical-Structure.16736804.html (accessed 02:37, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.83 (Adapted Stein & Brown method) Melting Pt (deg C): 98.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00011 (Modified Grain method) Subcooled liquid VP: 0.000576 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): 1.28 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.873 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 : 7.24E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.560E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -3.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5285 Biowin2 (Non-Linear Model) : 0.2166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8514 (weeks ) Biowin4 (Primary Survey Model) : 3.7533 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4777 Biowin6 (MITI Non-Linear Model): 0.3985 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0786 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0768 Pa (0.000576 mm Hg) Log Koa (Koawin est ): 9.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E-005 Octanol/air (Koa) model: 0.000338 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00141 Mackay model : 0.00312 Octanol/air (Koa) model: 0.0263 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9095 E-12 cm3/molecule-sec Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.591 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00226 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 671.9 Log Koc: 2.827 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 = 0.750 (BCF = 5.623) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 7.24E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 123.2 hours (5.133 days) Half-Life from Model Lake : 1470 hours (61.26 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.75 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 0.769 15.2 1000 Water 11.1 360 1000 Soil 44.9 720 1000 Sediment 43.3 3.24e+003 0 Persistence Time: 777 hr
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