- 3 of 3 defined stereocentres
(3aR,6S,7aR)-6-Hydroxy-6-methyl-3-methylenetetrahydro-1-benzofuran-2,5(3H,4H)-dione
C[C@@]1(C[C@@H]2[C@H](CC1=O)C(=C)C(=O)O2)O
InChI=1S/C10H12O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h6-7,13H,1,3-4H2,2H3/t6-,7-,10+/m1/s1
GFSTVWDPRTWASK-XSSZXYGBSA-N
CSID:8550865, http://www.chemspider.com/Chemical-Structure.8550865.html (accessed 02:08, Mar 29, 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) = -0.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.07 (Adapted Stein & Brown method) Melting Pt (deg C): 115.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.07E-007 (Modified Grain method) Subcooled liquid VP: 5.55E-006 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): 6.454e+005 log Kow used: -0.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10467 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.828E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.75 (KowWin est) Log Kaw used: -6.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6512 Biowin2 (Non-Linear Model) : 0.8934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6712 (weeks-months) Biowin4 (Primary Survey Model) : 3.6180 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7347 Biowin6 (MITI Non-Linear Model): 0.6965 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1059 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): 0.00074 Pa (5.55E-006 mm Hg) Log Koa (Koawin est ): 5.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00405 Octanol/air (Koa) model: 1.54E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.128 Mackay model : 0.245 Octanol/air (Koa) model: 1.23E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.9638 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.894 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.186 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.75 (estimated) Volatilization from Water: Henry LC: 6.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.185E+005 hours (4938 days) Half-Life from Model Lake : 1.293E+006 hours (5.387E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0906 5.89 1000 Water 47.8 900 1000 Soil 52 1.8e+003 1000 Sediment 0.0919 8.1e+003 0 Persistence Time: 860 hr
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