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CAS Number: 625-44-5
SMILES : CC(C)COC
CHEM : 1-Methoxy-2-methylpropane
MOL FOR: C5 H12 O1
MOL WT : 88.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 57.25 (Adapted Stein & Brown method)
Melting Pt (deg C): -100.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 221 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.95E+004 (Mean VP of Antoine & Grain methods)
BP (exp database): 58.6 deg C
VP (exp database): 2.11E+02 mm Hg (2.81E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7028
log Kow used: 1.47 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.11e+004 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27522 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.02E-003 atm-m3/mole (2.04E+002 Pa-m3/mole)
Group Method: 1.62E-003 atm-m3/mole (1.64E+002 Pa-m3/mole)
Exper Database: 2.21E-03 atm-m3/mole (2.24E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.647E-003 atm-m3/mole (3.696E+002 Pa-m3/mole)
VP: 221 mm Hg (source: MPBPVP)
WS: 7.03E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.47 (KowWin est)
Log Kaw used: -1.044 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.514
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3582
Biowin2 (Non-Linear Model) : 0.1581
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9957 (weeks )
Biowin4 (Primary Survey Model) : 3.7108 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4513
Biowin6 (MITI Non-Linear Model): 0.5651
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2003
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): 2.81E+004 Pa (211 mm Hg)
Log Koa (Koawin est ): 2.514
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-010
Octanol/air (Koa) model: 8.02E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.85E-009
Mackay model : 8.53E-009
Octanol/air (Koa) model: 6.41E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9620 E-12 cm3/molecule-sec
Half-Life = 0.715 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.579 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.19E-009 (Junge-Pankow, Mackay avg)
6.41E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.87 L/kg (MCI method)
Log Koc: 1.172 (MCI method)
Koc : 44.42 L/kg (Kow method)
Log Koc: 1.648 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.635 (BCF = 4.313 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7673 days (HL = 0.1709 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.548 (BCF = 3.528)
Log BAF Arnot-Gobas method (upper trophic) = 0.548 (BAF = 3.528)
log Kow used: 1.47 (estimated)
Volatilization from Water:
Henry LC: 0.00221 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.207 hours
Half-Life from Model Lake : 91.89 hours (3.829 days)
Removal In Wastewater Treatment:
Total removal: 47.86 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.14 percent
Total to Air: 46.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 14.9 17.2 1000
Water 63.3 360 1000
Soil 21.6 720 1000
Sediment 0.155 3.24e+003 0
Persistence Time: 105 hr