- 2 of 2 defined stereocentres
(6S,7aS)-3,6-Dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one
C[C@H]1CCC2=C(C(=O)O[C@H]2C1)C
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3/t6-,9-/m0/s1
VUVQBYIJRDUVHT-RCOVLWMOSA-N
CSID:9161810, http://www.chemspider.com/Chemical-Structure.9161810.html (accessed 07:50, Nov 29, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.19 (Adapted Stein & Brown method) Melting Pt (deg C): 41.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00304 (Modified Grain method) Subcooled liquid VP: 0.00427 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): 1421 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 421.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.679E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -2.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8426 Biowin2 (Non-Linear Model) : 0.9912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9721 (weeks ) Biowin4 (Primary Survey Model) : 3.8369 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6463 Biowin6 (MITI Non-Linear Model): 0.6599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5677 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.569 Pa (0.00427 mm Hg) Log Koa (Koawin est ): 4.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.27E-006 Octanol/air (Koa) model: 3.23E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00019 Mackay model : 0.000421 Octanol/air (Koa) model: 2.58E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.1567 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.665 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.000306 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 216.6 Log Koc: 2.336 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 = 0.791 (BCF = 6.183) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 0.000162 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.975 hours Half-Life from Model Lake : 173.3 hours (7.22 days) Removal In Wastewater Treatment: Total removal: 9.44 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 percent Total to Air: 7.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.142 0.517 1000 Water 33.8 360 1000 Soil 66 720 1000 Sediment 0.112 3.24e+003 0 Persistence Time: 282 hr
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