- 3 of 3 defined stereocentres
(4aR,7aS,9aR)-6,6-Dimethyl-4-methylene-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylic acid
CC1(C[C@H]2C=C([C@H]3[C@]2(C1)C(=C)C(=O)OC3)C(=O)O)C
InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/t9-,11+,15-/m1/s1
VDWJABPVVAYLBS-BPYAMOTFSA-N
CSID:9229634, http://www.chemspider.com/Chemical-Structure.9229634.html (accessed 23:15, Apr 19, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.28 (Adapted Stein & Brown method) Melting Pt (deg C): 161.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-007 (Modified Grain method) Subcooled liquid VP: 5.53E-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): 255.8 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.982E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -7.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5017 Biowin2 (Non-Linear Model) : 0.6365 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7001 (weeks-months) Biowin4 (Primary Survey Model) : 3.7769 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6954 Biowin6 (MITI Non-Linear Model): 0.4768 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1346 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): 0.000737 Pa (5.53E-006 mm Hg) Log Koa (Koawin est ): 10.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00407 Octanol/air (Koa) model: 0.00439 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.128 Mackay model : 0.246 Octanol/air (Koa) model: 0.26 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.9870 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.293 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 170 Log Koc: 2.230 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: 2.68 (estimated) Volatilization from Water: Henry LC: 6.55E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.448E+006 hours (6.032E+004 days) Half-Life from Model Lake : 1.579E+007 hours (6.581E+005 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.00581 2.03 1000 Water 15 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.173 8.1e+003 0 Persistence Time: 1.63e+003 hr
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