Try beta.chemspider
(6-Chloro-1,3-benzodioxol-5-yl)methyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
CC(=CC1C(C1(C)C)C(=O)OCc2cc3c(cc2Cl)OCO3)C
InChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3
KPMWGGRSOPMANK-UHFFFAOYSA-N
CSID:6030, http://www.chemspider.com/Chemical-Structure.6030.html (accessed 21:39, Jun 15, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.21 (Adapted Stein & Brown method) Melting Pt (deg C): 133.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-006 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 0.6307 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.445E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -5.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1791 Biowin2 (Non-Linear Model) : 0.0673 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1073 (months ) Biowin4 (Primary Survey Model) : 3.3379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3345 Biowin6 (MITI Non-Linear Model): 0.0397 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4389 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): 0.00333 Pa (2.5E-005 mm Hg) Log Koa (Koawin est ): 10.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0009 Octanol/air (Koa) model: 0.00815 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0315 Mackay model : 0.0672 Octanol/air (Koa) model: 0.395 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.2657 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.406 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1173 Log Koc: 3.069 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.021E-002 L/mol-sec Kb Half-Life at pH 8: 199.518 days Kb Half-Life at pH 7: 5.463 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.316 (BCF = 20.68) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 4.24E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.538E+004 hours (1058 days) Half-Life from Model Lake : 2.771E+005 hours (1.154E+004 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.0118 0.521 1000 Water 10.3 1.44e+003 1000 Soil 71.2 2.88e+003 1000 Sediment 18.5 1.3e+004 0 Persistence Time: 2.02e+003 hr
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