8-Hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one
CC1Cc2cccc(c2C(=O)O1)O
InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3
KWILGNNWGSNMPA-UHFFFAOYSA-N
CSID:26529, http://www.chemspider.com/Chemical-Structure.26529.html (accessed 10:25, Sep 30, 2023)
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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.53 (Adapted Stein & Brown method) Melting Pt (deg C): 104.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-005 (Modified Grain method) Subcooled liquid VP: 6.53E-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): 1912 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 430.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-006 atm-m3/mole Group Method: 6.74E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.349E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -3.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0074 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9271 (weeks ) Biowin4 (Primary Survey Model) : 3.7908 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5718 Biowin6 (MITI Non-Linear Model): 0.6087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6405 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): 0.00871 Pa (6.53E-005 mm Hg) Log Koa (Koawin est ): 6.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000345 Octanol/air (Koa) model: 5.13E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0123 Mackay model : 0.0268 Octanol/air (Koa) model: 4.1E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.7658 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 399.4 Log Koc: 2.601 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 = 1.147 (BCF = 14.02) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 2.94E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 267.2 hours (11.13 days) Half-Life from Model Lake : 3027 hours (126.1 days) Removal In Wastewater Treatment: Total removal: 3.00 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.343 3.18 1000 Water 28.1 360 1000 Soil 71.4 720 1000 Sediment 0.167 3.24e+003 0 Persistence Time: 437 hr
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