Try beta.chemspider
Isobutyl acetate
CC(C)COC(=O)C
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
GJRQTCIYDGXPES-UHFFFAOYSA-N
CSID:7747, http://www.chemspider.com/Chemical-Structure.7747.html (accessed 18:41, Apr 25, 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) = 1.77 Log Kow (Exper. database match) = 1.78 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 111.74 (Adapted Stein & Brown method) Melting Pt (deg C): -68.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 18.3 (Mean VP of Antoine & Grain methods) MP (exp database): -98.8 deg C BP (exp database): 116.5 deg C VP (exp database): 1.78E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3128 log Kow used: 1.78 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6300 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7255.6 mg/L Wat Sol (Exper. database match) = 6300.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-004 atm-m3/mole Group Method: 3.79E-004 atm-m3/mole Exper Database: 4.54E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.942E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (exp database) Log Kaw used: -1.731 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.511 Log Koa (experimental database): 3.450 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8664 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0827 (weeks ) Biowin4 (Primary Survey Model) : 3.9091 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7103 Biowin6 (MITI Non-Linear Model): 0.8815 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6294 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): 2.37E+003 Pa (17.8 mm Hg) Log Koa (Exp database): 3.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-009 Octanol/air (Koa) model: 6.92E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.57E-008 Mackay model : 1.01E-007 Octanol/air (Koa) model: 5.53E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6010 E-12 cm3/molecule-sec Half-Life = 2.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.896 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.34E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.48 Log Koc: 1.243 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec Kb Half-Life at pH 8: 121.782 days Kb Half-Life at pH 7: 3.334 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.671 (BCF = 4.684) log Kow used: 1.78 (expkow database) Volatilization from Water: Henry LC: 0.000454 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.49 hours Half-Life from Model Lake : 117.5 hours (4.897 days) Removal In Wastewater Treatment: Total removal: 18.58 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.72 percent Total to Air: 16.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13 46.7 1000 Water 38.8 360 1000 Soil 48 720 1000 Sediment 0.111 3.24e+003 0 Persistence Time: 207 hr
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