Try beta.chemspider
3a-Methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CC12CC=CCC1C(=O)OC2=O
InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3
SOOZEQGBHHIHEF-UHFFFAOYSA-N
CSID:171584, http://www.chemspider.com/Chemical-Structure.171584.html (accessed 11:14, Apr 26, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.37 (Adapted Stein & Brown method) Melting Pt (deg C): 19.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0367 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 558.8 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6357.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.436E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -2.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4845 Biowin2 (Non-Linear Model) : 0.2546 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6198 (weeks-months) Biowin4 (Primary Survey Model) : 3.4545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3501 Biowin6 (MITI Non-Linear Model): 0.1896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0747 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): 4.73 Pa (0.0355 mm Hg) Log Koa (Koawin est ): 5.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.34E-007 Octanol/air (Koa) model: 6.15E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.29E-005 Mackay model : 5.07E-005 Octanol/air (Koa) model: 4.92E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.4472 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.159 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 3.68E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.76 Log Koc: 1.224 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.157 (BCF = 14.35) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 2.51E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 31.39 hours (1.308 days) Half-Life from Model Lake : 450.5 hours (18.77 days) Removal In Wastewater Treatment: Total removal: 4.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 percent Total to Air: 1.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0737 1.04 1000 Water 23.5 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.164 8.1e+003 0 Persistence Time: 829 hr
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