Try beta.chemspider
1-Methoxypropane
CCCOC
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3
VNKYTQGIUYNRMY-UHFFFAOYSA-N
CSID:10709, http://www.chemspider.com/Chemical-Structure.10709.html (accessed 02:03, May 3, 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) = 1.05 Log Kow (Exper. database match) = 1.21 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 47.02 (Adapted Stein & Brown method) Melting Pt (deg C): -101.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 458 (Mean VP of Antoine & Grain methods) BP (exp database): 39.1 deg C VP (exp database): 4.65E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.239e+004 log Kow used: 1.21 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3.05e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47555 mg/L Wat Sol (Exper. database match) = 30500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-003 atm-m3/mole Group Method: 9.52E-004 atm-m3/mole Exper Database: 1.49E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.605E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (exp database) Log Kaw used: -1.215 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3649 Biowin2 (Non-Linear Model) : 0.1864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0267 (weeks ) Biowin4 (Primary Survey Model) : 3.7311 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5927 Biowin6 (MITI Non-Linear Model): 0.7643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4717 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): 6.2E+004 Pa (465 mm Hg) Log Koa (Koawin est ): 2.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.84E-011 Octanol/air (Koa) model: 6.53E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.75E-009 Mackay model : 3.87E-009 Octanol/air (Koa) model: 5.23E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2737 E-12 cm3/molecule-sec Half-Life = 0.949 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.385 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.81E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.395 Log Koc: 0.643 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 = 0.232 (BCF = 1.705) log Kow used: 1.21 (expkow database) Volatilization from Water: Henry LC: 0.00149 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.217 hours Half-Life from Model Lake : 85.46 hours (3.561 days) Removal In Wastewater Treatment: Total removal: 38.91 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.24 percent Total to Air: 37.60 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17.4 22.8 1000 Water 61.7 360 1000 Soil 20.8 720 1000 Sediment 0.13 3.24e+003 0 Persistence Time: 111 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight