- 4 of 4 defined stereocentres
(3aS,4R,5S,6aS)-4-(Hydroxymethyl)-5-methyl-3-methylenehexahydro-2H-cyclopenta[b]furan-2-one
O=C/1O[C@@H]2[C@H](C\1=C)[C@@H]([C@@H](C)C2)CO CopyCopied
InChI=1S/C10H14O3/c1-5-3-8-9(7(5)4-11)6(2)10(12)13-8/h5,7-9,11H,2-4H2,1H3/t5-,7+,8-,9+/m0/s1 CopyCopied
QKOZXKRVOCCFCG-DHJWIAQBSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.09 (Adapted Stein & Brown method) Melting Pt (deg C): 75.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.37E-006 (Modified Grain method) Subcooled liquid VP: 2.5E-005 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): 8.781e+004 log Kow used: 0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3468.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.285E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.35 (KowWin est) Log Kaw used: -6.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9937 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0967 (weeks ) Biowin4 (Primary Survey Model) : 3.9432 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8066 Biowin6 (MITI Non-Linear Model): 0.7191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9779 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): 0.00333 Pa (2.5E-005 mm Hg) Log Koa (Koawin est ): 7.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0009 Octanol/air (Koa) model: 3.16E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0315 Mackay model : 0.0672 Octanol/air (Koa) model: 0.000253 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.5371 E-12 cm3/molecule-sec Half-Life = 0.350 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.203 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): 0.0493 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.58 Log Koc: 1.064 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: 0.35 (estimated) Volatilization from Water: Henry LC: 4.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.86E+005 hours (7748 days) Half-Life from Model Lake : 2.029E+006 hours (8.453E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 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 6.24 1000 Water 38.8 360 1000 Soil 61 720 1000 Sediment 0.0725 3.24e+003 0 Persistence Time: 546 hr
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