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chromene
c1ccc2c(c1)C=C[CH]O2
InChI=1S/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
QZHPTGXQGDFGEN-UHFFFAOYSA-N
Date of deprecation: 13:51, Jun 19, 2014 Reason for deprecation: Deprecate record: strange valence/oxidation state/charge on carbon
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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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.71 (Adapted Stein & Brown method) Melting Pt (deg C): 5.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.221 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 132 @ 102 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 377.3 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.51E-005 atm-m3/mole Group Method: 4.77E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.019E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -2.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8165 Biowin2 (Non-Linear Model) : 0.9671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8490 (weeks ) Biowin4 (Primary Survey Model) : 3.7342 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5792 Biowin6 (MITI Non-Linear Model): 0.6915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3653 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): 27.2 Pa (0.204 mm Hg) Log Koa (Koawin est ): 5.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E-007 Octanol/air (Koa) model: 4.26E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.98E-006 Mackay model : 8.82E-006 Octanol/air (Koa) model: 3.4E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.3146 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.559 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 6.4E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 417.9 Log Koc: 2.621 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 = 1.444 (BCF = 27.82) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 0.000477 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.584 hours Half-Life from Model Lake : 124.6 hours (5.191 days) Removal In Wastewater Treatment: Total removal: 20.75 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.65 percent Total to Air: 17.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.284 1.22 1000 Water 22.8 360 1000 Soil 76.6 720 1000 Sediment 0.255 3.24e+003 0 Persistence Time: 329 hr
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