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CAS Number: 919-94-8
SMILES : O(C(CC)(C)C)CC
CHEM : Butane, 2-ethoxy-2-methyl-
MOL FOR: C7 H16 O1
MOL WT : 116.21
------------------------------ 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) = 2.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 97.11 (Adapted Stein & Brown method)
Melting Pt (deg C): -68.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 39.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.3E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 102 deg C
VP (exp database): 5.00E+01 mm Hg (6.67E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 903.5
log Kow used: 2.41 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 400 mg/L (20 deg C)
Exper. Ref: EVANS,TW & EDLUND,KR (1936)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4493.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.55E-003 atm-m3/mole (3.60E+002 Pa-m3/mole)
Group Method: 2.74E-003 atm-m3/mole (2.78E+002 Pa-m3/mole)
Exper Database: 1.91E-02 atm-m3/mole (1.94E+003 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: 6.736E-003 atm-m3/mole (6.825E+002 Pa-m3/mole)
VP: 39.8 mm Hg (source: MPBPVP)
WS: 904 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.41 (KowWin est)
Log Kaw used: -0.107 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.517
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1609
Biowin2 (Non-Linear Model) : 0.0220
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7216 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5169 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5360
Biowin6 (MITI Non-Linear Model): 0.5986
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0217
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): 6.67E+003 Pa (50 mm Hg)
Log Koa (Koawin est ): 2.517
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.5E-010
Octanol/air (Koa) model: 8.07E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.63E-008
Mackay model : 3.6E-008
Octanol/air (Koa) model: 6.46E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.5617 E-12 cm3/molecule-sec
Half-Life = 1.013 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.153 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.61E-008 (Junge-Pankow, Mackay avg)
6.46E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.3 L/kg (MCI method)
Log Koc: 1.616 (MCI method)
Koc : 147.1 L/kg (Kow method)
Log Koc: 2.168 (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 = 1.258 (BCF = 18.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3868 days (HL = 0.4104 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.372 (BCF = 23.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.372 (BAF = 23.52)
log Kow used: 2.41 (estimated)
Volatilization from Water:
Henry LC: 0.0191 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.133 hours
Half-Life from Model Lake : 102.8 hours (4.281 days)
Removal In Wastewater Treatment:
Total removal: 88.21 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 1.08 percent
Total to Air: 87.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 20.7 24.3 1000
Water 73.3 900 1000
Soil 5.7 1.8e+003 1000
Sediment 0.284 8.1e+003 0
Persistence Time: 108 hr