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3,5,5-Trimethyl-8-methylene-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl 4-chlorobenzoate
CC1=C2CC(C(CC(=C)C2CC1)OC(=O)c3ccc(cc3)Cl)(C)C
InChI=1S/C21H25ClO2/c1-13-5-10-17-14(2)11-19(21(3,4)12-18(13)17)24-20(23)15-6-8-16(22)9-7-15/h6-9,17,19H,2,5,10-12H2,1,3-4H3
LIEDCQPGOXPJSJ-UHFFFAOYSA-N
CSID:3554769, http://www.chemspider.com/Chemical-Structure.3554769.html (accessed 06:20, May 29, 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) = 7.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.78 (Adapted Stein & Brown method) Melting Pt (deg C): 151.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-007 (Modified Grain method) Subcooled liquid VP: 7.96E-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): 0.002581 log Kow used: 7.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.173E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.51 (KowWin est) Log Kaw used: -2.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3912 Biowin2 (Non-Linear Model) : 0.1754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1585 (months ) Biowin4 (Primary Survey Model) : 3.2603 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2539 Biowin6 (MITI Non-Linear Model): 0.0287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8972 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): 0.00106 Pa (7.96E-006 mm Hg) Log Koa (Koawin est ): 9.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00283 Octanol/air (Koa) model: 0.000908 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0926 Mackay model : 0.184 Octanol/air (Koa) model: 0.0677 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.2814 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.741 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 577.912476 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.856 Min Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.007E+005 Log Koc: 5.003 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.798E-003 L/mol-sec Kb Half-Life at pH 8: 7.850 years Kb Half-Life at pH 7: 78.504 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.115 (BCF = 1.304e+004) log Kow used: 7.51 (estimated) Volatilization from Water: Henry LC: 0.000214 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.976 hours Half-Life from Model Lake : 231.8 hours (9.659 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000487 0.0461 1000 Water 1.45 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.6e+003 hr
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