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CAS Number: 75048-15-6
SMILES : CC(C)CCOC(C)OCC(C)C
CHEM : 3-methyl-1-[1-(2-methylpropoxy)ethoxy]butane
MOL FOR: C11 H24 O2
MOL WT : 188.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.11 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.788 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 105 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 50.06
log Kow used: 3.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 334.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.88E-004 atm-m3/mole (4.94E+001 Pa-m3/mole)
Group Method: 8.10E-004 atm-m3/mole (8.21E+001 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: 3.900E-003 atm-m3/mole (3.952E+002 Pa-m3/mole)
VP: 0.788 mm Hg (source: MPBPVP)
WS: 50.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (KowWin est)
Log Kaw used: -1.700 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.210
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0368
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7657 (weeks )
Biowin4 (Primary Survey Model) : 3.5566 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1531
Biowin6 (MITI Non-Linear Model): 0.1152
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4959
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): 96.1 Pa (0.721 mm Hg)
Log Koa (Koawin est ): 5.210
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.12E-008
Octanol/air (Koa) model: 3.98E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.13E-006
Mackay model : 2.5E-006
Octanol/air (Koa) model: 3.18E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.1495 E-12 cm3/molecule-sec
Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.652 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.81E-006 (Junge-Pankow, Mackay avg)
3.18E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 98.79 L/kg (MCI method)
Log Koc: 1.995 (MCI method)
Koc : 484.6 L/kg (Kow method)
Log Koc: 2.685 (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 v3.00):
Log BCF from regression-based method = 1.985 (BCF = 96.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2622 days (HL = 0.5467 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.139 (BCF = 137.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.139 (BAF = 137.8)
log Kow used: 3.51 (estimated)
Volatilization from Water:
Henry LC: 0.000488 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.047 hours
Half-Life from Model Lake : 148.3 hours (6.179 days)
Removal In Wastewater Treatment:
Total removal: 27.80 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 12.02 percent
Total to Air: 15.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.15 7.3 1000
Water 28.8 360 1000
Soil 68.9 720 1000
Sediment 0.167 3.24e+003 0
Persistence Time: 266 hr