5-Chloro-2H-chromen-2-one
Clc1cccc2OC(=O)/C=C\c12 CopyCopied
InChI=1S/C9H5ClO2/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-5H CopyCopied
VYFHMNIBSWVKIH-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
38169-98-1 [RN]
5-chloro-2h-chromen-2-one
NCI60_002118 [DBID]
NSC26427 [DBID]
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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.12 (Adapted Stein & Brown method) Melting Pt (deg C): 68.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000354 (Modified Grain method) Subcooled liquid VP: 0.000919 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): 786.4 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 172.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.070E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -3.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6533 Biowin2 (Non-Linear Model) : 0.9247 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7337 (weeks-months) Biowin4 (Primary Survey Model) : 3.6508 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5618 Biowin6 (MITI Non-Linear Model): 0.4892 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1723 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): 0.123 Pa (0.000919 mm Hg) Log Koa (Koawin est ): 5.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E-005 Octanol/air (Koa) model: 1.69E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000884 Mackay model : 0.00195 Octanol/air (Koa) model: 1.35E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6100 E-12 cm3/molecule-sec Half-Life = 0.848 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.179 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.00142 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 241.6 Log Koc: 2.383 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 = 0.961 (BCF = 9.144) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 5.15E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 154.1 hours (6.423 days) Half-Life from Model Lake : 1794 hours (74.76 days) Removal In Wastewater Treatment: Total removal: 2.70 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 percent Total to Air: 0.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.458 7.97 1000 Water 28.1 900 1000 Soil 71.4 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 823 hr
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