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3,3'-Dimethyl-4-biphenylyl cyclohexanecarboxylate
Cc1cccc(c1)c2ccc(c(c2)C)OC(=O)C3CCCCC3
InChI=1S/C21H24O2/c1-15-7-6-10-18(13-15)19-11-12-20(16(2)14-19)23-21(22)17-8-4-3-5-9-17/h6-7,10-14,17H,3-5,8-9H2,1-2H3
FREDFEBMFCDQCM-UHFFFAOYSA-N
CSID:2347622, http://www.chemspider.com/Chemical-Structure.2347622.html (accessed 19:12, Jun 5, 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) = 6.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.49 (Adapted Stein & Brown method) Melting Pt (deg C): 152.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-007 (Modified Grain method) Subcooled liquid VP: 2.63E-006 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): 0.02007 log Kow used: 6.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.669E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.72 (KowWin est) Log Kaw used: -3.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8842 Biowin2 (Non-Linear Model) : 0.9794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5081 (weeks-months) Biowin4 (Primary Survey Model) : 3.4947 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3898 Biowin6 (MITI Non-Linear Model): 0.1941 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9642 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): 0.000351 Pa (2.63E-006 mm Hg) Log Koa (Koawin est ): 10.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00856 Octanol/air (Koa) model: 0.00286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.236 Mackay model : 0.406 Octanol/air (Koa) model: 0.186 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5854 E-12 cm3/molecule-sec Half-Life = 0.453 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.442 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.71E+005 Log Koc: 5.233 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.202E-001 L/mol-sec Kb Half-Life at pH 8: 66.755 days Kb Half-Life at pH 7: 1.828 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.473 (BCF = 2.971e+004) log Kow used: 6.72 (estimated) Volatilization from Water: Henry LC: 1.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 95.27 hours (3.969 days) Half-Life from Model Lake : 1187 hours (49.44 days) Removal In Wastewater Treatment: Total removal: 93.67 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.89 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 0.134 10.9 1000 Water 2.32 900 1000 Soil 31.2 1.8e+003 1000 Sediment 66.4 8.1e+003 0 Persistence Time: 3.03e+003 hr
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