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CAS Num: 000112-07-2
SMILES : O=C(OCCOCCCC)C
CHEM : Ethanol, 2-butoxy-, acetate
MOL FOR: C8 H16 O3
MOL WT : 160.21
------------------------------ 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) = 1.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 191.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.537 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 71.5 (Mean VP of Antoine & Grain methods)
MP (exp database): -63 deg C
BP (exp database): 192 deg C
VP (exp database): 3.75E-01 mm Hg (5.00E+001 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3103
log Kow used: 1.57 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 9000 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9476.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.38E-006 atm-m3/mole (6.46E-001 Pa-m3/mole)
Group Method: 6.74E-007 atm-m3/mole (6.83E-002 Pa-m3/mole)
Exper Database: 5.46E-06 atm-m3/mole (5.53E-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: 3.648E-005 atm-m3/mole (3.696E+000 Pa-m3/mole)
VP: 0.537 mm Hg (source: MPBPVP)
WS: 3.1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.57 (KowWin est)
Log Kaw used: -3.651 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.221
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6065
Biowin2 (Non-Linear Model) : 0.9619
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2750 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1049 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8286
Biowin6 (MITI Non-Linear Model): 0.9188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4038
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): 50 Pa (0.375 mm Hg)
Log Koa (Koawin est ): 5.221
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6E-008
Octanol/air (Koa) model: 4.08E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.17E-006
Mackay model : 4.8E-006
Octanol/air (Koa) model: 3.27E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.2328 E-12 cm3/molecule-sec
Half-Life = 0.504 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.045 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.48E-006 (Junge-Pankow, Mackay avg)
3.27E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.08 L/kg (MCI method)
Log Koc: 1.179 (MCI method)
Koc : 43.38 L/kg (Kow method)
Log Koc: 1.637 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec
Kb Half-Life at pH 8: 30.478 days
Kb Half-Life at pH 7: 304.777 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.704 (BCF = 5.061 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6033 days (HL = 0.02493 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.410 (BCF = 2.573)
Log BAF Arnot-Gobas method (upper trophic) = 0.410 (BAF = 2.573)
log Kow used: 1.57 (estimated)
Volatilization from Water:
Henry LC: 5.46E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 137 hours (5.709 days)
Half-Life from Model Lake : 1601 hours (66.7 days)
Removal In Wastewater Treatment:
Total removal: 2.30 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.07 12.1 1000
Water 35.8 208 1000
Soil 62 416 1000
Sediment 0.0821 1.87e+003 0
Persistence Time: 252 hr