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CAS Num: 000111-76-2
SMILES : O(CCCC)CCO
CHEM : Ethanol, 2-butoxy-
MOL FOR: C6 H14 O2
MOL WT : 118.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.57
Log Kow (Exper. database match) = 0.83
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 181.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.475 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 63.3 (Mean VP of Antoine & Grain methods)
MP (exp database): -74.8 deg C
BP (exp database): 168.4 deg C
VP (exp database): 8.80E-01 mm Hg (1.17E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.447e+004
log Kow used: 0.83 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5532e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.79E-008 atm-m3/mole (9.92E-003 Pa-m3/mole)
Group Method: 2.08E-008 atm-m3/mole (2.11E-003 Pa-m3/mole)
Exper Database: 1.60E-06 atm-m3/mole (1.62E-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: 1.146E-006 atm-m3/mole (1.161E-001 Pa-m3/mole)
VP: 0.475 mm Hg (source: MPBPVP)
WS: 6.45E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.83 (exp database)
Log Kaw used: -4.184 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.014
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6111
Biowin2 (Non-Linear Model) : 0.7032
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3877 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0660 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7707
Biowin6 (MITI Non-Linear Model): 0.8982
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4442
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): 117 Pa (0.88 mm Hg)
Log Koa (Koawin est ): 5.014
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.56E-008
Octanol/air (Koa) model: 2.54E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.24E-007
Mackay model : 2.05E-006
Octanol/air (Koa) model: 2.03E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.5134 E-12 cm3/molecule-sec
Half-Life = 0.455 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.459 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.48E-006 (Junge-Pankow, Mackay avg)
2.03E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.823 L/kg (MCI method)
Log Koc: 0.451 (MCI method)
Koc : 7.624 L/kg (Kow method)
Log Koc: 0.882 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2697 days (HL = 0.05375 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.139 (BCF = 1.376)
Log BAF Arnot-Gobas method (upper trophic) = 0.139 (BAF = 1.376)
log Kow used: 0.83 (expkow database)
Volatilization from Water:
Henry LC: 1.6E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 398.9 hours (16.62 days)
Half-Life from Model Lake : 4443 hours (185.1 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.35 13.8 1000
Water 40.9 208 1000
Soil 56.7 416 1000
Sediment 0.0751 1.87e+003 0
Persistence Time: 242 hr