7'-Oxo-7',7a'-dihydro-1a'H-spiro[naphtho[1,8-de][1,3]dioxine-2,2'-naphtho[2,3-b]oxirene]-3',6'-diyl bis(methoxyacetate)
O=C(Oc1c5c(c(OC(=O)COC)cc1)C(=O)C6OC6C25Oc4cccc3cccc(O2)c34)COC
InChI=1S/C26H20O10/c1-30-11-18(27)32-14-9-10-17(33-19(28)12-31-2)22-21(14)23(29)24-25(34-24)26(22)35-15-7-3-5-13-6-4-8-16(36-26)20(13)15/h3-10,24-25H,11-12H2,1-2H3
QCZSANZMUSQSTQ-UHFFFAOYSA-N
CSID:9082391, http://www.chemspider.com/Chemical-Structure.9082391.html (accessed 20:04, Apr 17, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.87 (Adapted Stein & Brown method) Melting Pt (deg C): 255.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-013 (Modified Grain method) Subcooled liquid VP: 1.2E-010 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): 0.07486 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4425 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.185E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -16.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0939 Biowin2 (Non-Linear Model) : 0.0220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0145 (months ) Biowin4 (Primary Survey Model) : 3.5445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7051 Biowin6 (MITI Non-Linear Model): 0.1622 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7538 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): 1.6E-008 Pa (1.2E-010 mm Hg) Log Koa (Koawin est ): 20.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 188 Octanol/air (Koa) model: 3.47E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.6071 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.833E+002 L/mol-sec Kb Half-Life at pH 8: 1.050 hours Kb Half-Life at pH 7: 10.504 hours Total Ka (acid-catalyzed) at 25 deg C : 3.335E-007 L/mol-sec Ka Half-Life at pH 7: 6.586E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.092 (BCF = 12.36) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 4.55E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.855E+015 hours (1.19E+014 days) Half-Life from Model Lake : 3.115E+016 hours (1.298E+015 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 2.84e-008 1.21 1000 Water 9.36 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.658 1.3e+004 0 Persistence Time: 2.81e+003 hr
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