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CAS Num: 000112-34-5
SMILES : O(CCOCCO)CCCC
CHEM : Ethanol, 2-(2-butoxyethoxy)-
MOL FOR: C8 H18 O3
MOL WT : 162.23
------------------------------ 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) = 0.29
Log Kow (Exper. database match) = 0.56
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 240.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0109 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.46 (Mean VP of Antoine & Grain methods)
MP (exp database): -68 deg C
BP (exp database): 231 deg C
VP (exp database): 2.19E-02 mm Hg (2.92E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.192e+004
log Kow used: 0.56 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: DOW CHEMICAL COMPANY (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3836e+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 : 1.52E-009 atm-m3/mole (1.54E-004 Pa-m3/mole)
Group Method: 4.45E-011 atm-m3/mole (4.51E-006 Pa-m3/mole)
Exper Database: 7.20E-09 atm-m3/mole (7.30E-004 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: 3.235E-008 atm-m3/mole (3.278E-003 Pa-m3/mole)
VP: 0.0109 mm Hg (source: MPBPVP)
WS: 7.19E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.56 (exp database)
Log Kaw used: -6.531 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.091
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2428
Biowin2 (Non-Linear Model) : 0.0395
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2816 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9927 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7399
Biowin6 (MITI Non-Linear Model): 0.8400
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2390
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): 2.92 Pa (0.0219 mm Hg)
Log Koa (Koawin est ): 7.091
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E-006
Octanol/air (Koa) model: 3.03E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.71E-005
Mackay model : 8.22E-005
Octanol/air (Koa) model: 0.000242
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.5290 E-12 cm3/molecule-sec
Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.420 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.96E-005 (Junge-Pankow, Mackay avg)
0.000242 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 4.387 L/kg (Kow method)
Log Koc: 0.642 (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) = -1.4405 days (HL = 0.03627 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.049 (BCF = 1.12)
Log BAF Arnot-Gobas method (upper trophic) = 0.049 (BAF = 1.12)
log Kow used: 0.56 (expkow database)
Volatilization from Water:
Henry LC: 7.2E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.036E+005 hours (4316 days)
Half-Life from Model Lake : 1.13E+006 hours (4.708E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.172 3.45 1000
Water 30.6 208 1000
Soil 69.1 416 1000
Sediment 0.0645 1.87e+003 0
Persistence Time: 352 hr