1-Iodo-3-methylbenzene
Cc1cccc(c1)I
InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
VLCPISYURGTGLP-UHFFFAOYSA-N
CSID:11765, http://www.chemspider.com/Chemical-Structure.11765.html (accessed 12:35, Oct 2, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.85 (Adapted Stein & Brown method) Melting Pt (deg C): 2.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.187 (Mean VP of Antoine & Grain methods) MP (exp database): -27.2 deg C BP (exp database): 213 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 24.04 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-003 atm-m3/mole Group Method: 1.81E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.232E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -1.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0602 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5975 (weeks-months) Biowin4 (Primary Survey Model) : 3.3376 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2462 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0826 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): 23.1 Pa (0.173 mm Hg) Log Koa (Koawin est ): 4.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-007 Octanol/air (Koa) model: 2.23E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.7E-006 Mackay model : 1.04E-005 Octanol/air (Koa) model: 1.79E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4921 E-12 cm3/molecule-sec Half-Life = 3.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 36.755 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.55E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434 Log Koc: 2.638 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 = 2.155 (BCF = 142.8) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 0.00181 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.984 hours Half-Life from Model Lake : 145.5 hours (6.061 days) Removal In Wastewater Treatment: Total removal: 50.80 percent Total biodegradation: 0.16 percent Total sludge adsorption: 15.23 percent Total to Air: 35.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.18 73.5 1000 Water 11.4 900 1000 Soil 83.1 1.8e+003 1000 Sediment 1.35 8.1e+003 0 Persistence Time: 749 hr
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