1-Methoxy-4-(2-methyl-2-propanyl)benzene
CC(C)(C)c1ccc(cc1)OC
InChI=1S/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3
MCUPBIBNSTXCPQ-UHFFFAOYSA-N
CSID:85489, http://www.chemspider.com/Chemical-Structure.85489.html (accessed 11:30, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 211.40 (Adapted Stein & Brown method) Melting Pt (deg C): 6.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0514 (Mean VP of Antoine & Grain methods) BP (exp database): 238 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 25.94 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.817 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.23E-004 atm-m3/mole Group Method: 9.52E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.282E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -1.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6173 Biowin2 (Non-Linear Model) : 0.7688 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5660 (weeks-months) Biowin4 (Primary Survey Model) : 3.5344 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5209 Biowin6 (MITI Non-Linear Model): 0.5160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0201 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): 6.55 Pa (0.0491 mm Hg) Log Koa (Koawin est ): 5.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.58E-007 Octanol/air (Koa) model: 6.97E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.66E-005 Mackay model : 3.67E-005 Octanol/air (Koa) model: 5.57E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.1291 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.731 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 840.5 Log Koc: 2.925 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 = 2.367 (BCF = 232.9) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 0.00952 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.387 hours Half-Life from Model Lake : 122.6 hours (5.108 days) Removal In Wastewater Treatment: Total removal: 82.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 19.61 percent Total to Air: 62.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.6 9.46 1000 Water 15.2 900 1000 Soil 79.8 1.8e+003 1000 Sediment 3.42 8.1e+003 0 Persistence Time: 523 hr
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