Phenyliodane oxide
c1ccc(cc1)I=O
InChI=1S/C6H5IO/c8-7-6-4-2-1-3-5-6/h1-5H
JYJVVHFRSFVEJM-UHFFFAOYSA-N
CSID:83171, http://www.chemspider.com/Chemical-Structure.83171.html (accessed 15:59, Mar 29, 2024)
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) = -1.46 Log Kow (Exper. database match) = -1.61 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 196.21 (Adapted Stein & Brown method) Melting Pt (deg C): -14.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.436 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.16e+005 log Kow used: -1.61 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 814 mg/L (16 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 197.27 mg/L Wat Sol (Exper. database match) = 814.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: 1.69E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.547E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7709 Biowin2 (Non-Linear Model) : 0.8434 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7350 (weeks-months) Biowin4 (Primary Survey Model) : 3.5352 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0987 Biowin6 (MITI Non-Linear Model): 0.0382 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 53.1 Pa (0.398 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.65E-008 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.04E-006 Mackay model : 4.52E-006 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2856 E-12 cm3/molecule-sec Half-Life = 8.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 99.839 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.28E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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 = 0.500 (BCF = 3.162) log Kow used: -1.61 (expkow database) Volatilization from Water: Henry LC: 0.00169 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.027 hours Half-Life from Model Lake : 146.5 hours (6.104 days) Removal In Wastewater Treatment: Total removal: 41.66 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.14 percent Total to Air: 40.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 37.7 200 1000 Water 53.5 900 1000 Soil 8.71 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 165 hr
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