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- 1 of 1 defined stereocentres
(4S)-2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one
C=CC/C1=C(\C)[C@@H](O)CC1=O
InChI=1S/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3/t8-/m0/s1
KZYVOZABVXLALY-QMMMGPOBSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.63 (Adapted Stein & Brown method) Melting Pt (deg C): 62.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000441 (Modified Grain method) Subcooled liquid VP: 0.000989 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): 2.704e+004 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7126.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.266E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -7.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8406 Biowin2 (Non-Linear Model) : 0.8194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0003 (weeks ) Biowin4 (Primary Survey Model) : 3.7354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6388 Biowin6 (MITI Non-Linear Model): 0.6482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2222 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): 0.132 Pa (0.000989 mm Hg) Log Koa (Koawin est ): 8.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E-005 Octanol/air (Koa) model: 3.63E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000821 Mackay model : 0.00182 Octanol/air (Koa) model: 0.0029 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.0093 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.891 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.259373 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.501 Min Fraction sorbed to airborne particulates (phi): 0.00132 (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 = 0.155 (BCF = 1.429) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 2.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.391E+005 hours (1.413E+004 days) Half-Life from Model Lake : 3.699E+006 hours (1.541E+005 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0254 0.425 1000 Water 37.6 360 1000 Soil 62.3 720 1000 Sediment 0.0771 3.24e+003 0 Persistence Time: 473 hr
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