[(3-Methylbutoxy)methyl]benzene
CC(C)CCOCc1ccccc1
InChI=1S/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
RXXCIBALSKQCAE-UHFFFAOYSA-N
CSID:28967, http://www.chemspider.com/Chemical-Structure.28967.html (accessed 23:51, Apr 19, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.60 (Adapted Stein & Brown method) Melting Pt (deg C): 5.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0542 (Mean VP of Antoine & Grain methods) BP (exp database): 237 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 41.57 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-004 atm-m3/mole Group Method: 2.94E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.058E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -2.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4434 Biowin2 (Non-Linear Model) : 0.2399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8185 (weeks ) Biowin4 (Primary Survey Model) : 3.5857 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2176 Biowin6 (MITI Non-Linear Model): 0.1894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0395 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): 6.89 Pa (0.0517 mm Hg) Log Koa (Koawin est ): 5.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E-007 Octanol/air (Koa) model: 1.3E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.57E-005 Mackay model : 3.48E-005 Octanol/air (Koa) model: 1.04E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.2919 E-12 cm3/molecule-sec Half-Life = 0.440 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.53E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 504 Log Koc: 2.702 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 = 2.123 (BCF = 132.6) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 2.94E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 27.95 hours (1.165 days) Half-Life from Model Lake : 416.9 hours (17.37 days) Removal In Wastewater Treatment: Total removal: 18.71 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.17 percent Total to Air: 1.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.04 10.6 1000 Water 22.9 360 1000 Soil 74.7 720 1000 Sediment 1.44 3.24e+003 0 Persistence Time: 460 hr
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