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CAS Number: 85554-66-1
SMILES : CCCCCC(CC(=O)OCC)OC(=O)C
CHEM : ethyl 3-acetyloxyoctanoate
MOL FOR: C12 H22 O4
MOL WT : 230.31
------------------------------ 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) = 3.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 251.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0253 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.37 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 48.12
log Kow used: 3.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 111.83 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.03E-006 atm-m3/mole (3.07E-001 Pa-m3/mole)
Group Method: 7.73E-007 atm-m3/mole (7.84E-002 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: 1.593E-004 atm-m3/mole (1.614E+001 Pa-m3/mole)
VP: 0.0253 mm Hg (source: MPBPVP)
WS: 48.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (KowWin est)
Log Kaw used: -3.907 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.187
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0947
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2690 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2425 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9615
Biowin6 (MITI Non-Linear Model): 0.9646
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6134
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): 3.31 Pa (0.0248 mm Hg)
Log Koa (Koawin est ): 7.187
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.07E-007
Octanol/air (Koa) model: 3.78E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.28E-005
Mackay model : 7.26E-005
Octanol/air (Koa) model: 0.000302
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.3113 E-12 cm3/molecule-sec
Half-Life = 0.869 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.426 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.27E-005 (Junge-Pankow, Mackay avg)
0.000302 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 92.37 L/kg (MCI method)
Log Koc: 1.966 (MCI method)
Koc : 405.7 L/kg (Kow method)
Log Koc: 2.608 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.070E-001 L/mol-sec
Kb Half-Life at pH 8: 74.968 days
Kb Half-Life at pH 7: 2.053 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.830 (BCF = 67.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9179 days (HL = 0.01208 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.804 (BCF = 6.374)
Log BAF Arnot-Gobas method (upper trophic) = 0.804 (BAF = 6.374)
log Kow used: 3.28 (estimated)
Volatilization from Water:
Henry LC: 7.73E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1151 hours (47.96 days)
Half-Life from Model Lake : 1.268E+004 hours (528.5 days)
Removal In Wastewater Treatment:
Total removal: 8.95 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.76 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.47 20.9 1000
Water 28.6 208 1000
Soil 68.8 416 1000
Sediment 0.138 1.87e+003 0
Persistence Time: 290 hr