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- Double-bond stereo
c1ccc(cc1)C=CC[O]
InChI=1S/C9H9O/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2/b7-4+
ISWWITNXMDYNLN-QPJJXVBHSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 1.84 Log Kow (Exper. database match) = 1.95 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.60 (Adapted Stein & Brown method) Melting Pt (deg C): 15.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00268 (Modified Grain method) MP (exp database): 33 deg C BP (exp database): 250 deg C VP (exp database): 2.40E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0288 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6188 log Kow used: 1.95 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7481.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-007 atm-m3/mole Group Method: 8.68E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.646E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (exp database) Log Kaw used: -5.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9705 Biowin2 (Non-Linear Model) : 0.9824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0846 (weeks ) Biowin4 (Primary Survey Model) : 3.7885 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5770 Biowin6 (MITI Non-Linear Model): 0.6777 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5888 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): 3.84 Pa (0.0288 mm Hg) Log Koa (Koawin est ): 7.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81E-007 Octanol/air (Koa) model: 3.39E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.82E-005 Mackay model : 6.25E-005 Octanol/air (Koa) model: 0.000271 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.6422 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.2422 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.082 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.854 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 4.54E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.28 Log Koc: 1.727 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 = 0.152 (BCF = 1.417) log Kow used: 1.95 (expkow database) Volatilization from Water: Henry LC: 8.68E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7815 hours (325.6 days) Half-Life from Model Lake : 8.535E+004 hours (3556 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.207 2.05 1000 Water 31.4 360 1000 Soil 68.3 720 1000 Sediment 0.105 3.24e+003 0 Persistence Time: 435 hr
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