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- Double-bond stereo
(4E)-2-Cyclohexyl-5,9-dimethyl-4,8-decadienoic acid
CC(=CCC/C(=C/CC(C1CCCCC1)C(=O)O)/C)C
InChI=1S/C18H30O2/c1-14(2)8-7-9-15(3)12-13-17(18(19)20)16-10-5-4-6-11-16/h8,12,16-17H,4-7,9-11,13H2,1-3H3,(H,19,20)/b15-12+
WIHSFNRKGXNWNK-NTCAYCPXSA-N
CSID:4938870, http://www.chemspider.com/Chemical-Structure.4938870.html (accessed 17:39, Apr 25, 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) = 7.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.03 (Adapted Stein & Brown method) Melting Pt (deg C): 121.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-006 (Modified Grain method) Subcooled liquid VP: 2.39E-005 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): 0.02075 log Kow used: 7.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3497 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 : 2.42E-005 atm-m3/mole Group Method: 9.96E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.644E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.37 (KowWin est) Log Kaw used: -3.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6877 Biowin2 (Non-Linear Model) : 0.4251 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9485 (weeks ) Biowin4 (Primary Survey Model) : 3.8316 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2872 Biowin6 (MITI Non-Linear Model): 0.1170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0114 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): 0.00319 Pa (2.39E-005 mm Hg) Log Koa (Koawin est ): 10.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000941 Octanol/air (Koa) model: 0.00582 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0329 Mackay model : 0.07 Octanol/air (Koa) model: 0.318 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.0511 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.672 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0515 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8416 Log Koc: 3.925 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 = 1.000 (BCF = 10) log Kow used: 7.37 (estimated) Volatilization from Water: Henry LC: 9.96E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 982.6 hours (40.94 days) Half-Life from Model Lake : 1.086E+004 hours (452.5 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.0101 0.258 1000 Water 3.95 360 1000 Soil 28.4 720 1000 Sediment 67.6 3.24e+003 0 Persistence Time: 1.22e+003 hr
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