(1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3
CXBMCYHAMVGWJQ-UHFFFAOYSA-N
CSID:75773, http://www.chemspider.com/Chemical-Structure.75773.html (accessed 10:52, Oct 3, 2023)
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) = 5.54 Log Kow (Exper. database match) = 4.73 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.13 (Adapted Stein & Brown method) Melting Pt (deg C): 211.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-008 (Modified Grain method) MP (exp database): 69 deg C BP (exp database): 185-190 @ 0.1 mm Hg deg C VP (exp database): 7.08E-06 mm Hg at 30 deg C Subcooled liquid VP: 1.93E-005 mm Hg (30 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.7316 log Kow used: 4.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.83 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.563 mg/L Wat Sol (Exper. database match) = 1.83 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-009 atm-m3/mole Group Method: Incomplete Exper Database: 8.34E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.451E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (exp database) Log Kaw used: -6.467 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5800 Biowin2 (Non-Linear Model) : 0.6590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3949 (weeks-months) Biowin4 (Primary Survey Model) : 3.4451 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2986 Biowin6 (MITI Non-Linear Model): 0.0486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0933 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): 0.00257 Pa (1.93E-005 mm Hg) Log Koa (Koawin est ): 11.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00117 Octanol/air (Koa) model: 0.0386 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0404 Mackay model : 0.0853 Octanol/air (Koa) model: 0.756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.3092 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.008 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3533 Log Koc: 3.548 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.819E-002 L/mol-sec Kb Half-Life at pH 8: 90.967 days Kb Half-Life at pH 7: 2.491 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.292 (BCF = 19.59) log Kow used: 4.73 (expkow database) Volatilization from Water: Henry LC: 8.34E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.278E+005 hours (5325 days) Half-Life from Model Lake : 1.394E+006 hours (5.81E+004 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.014 0.43 1000 Water 13.3 900 1000 Soil 70 1.8e+003 1000 Sediment 16.7 8.1e+003 0 Persistence Time: 1.34e+003 hr
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