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CAS Num: 024317-94-0
SMILES : O=C(OCC)C(C(=O)C)CCCCC
CHEM : Heptanoic acid, 2-acetyl-, ethyl ester
MOL FOR: C11 H20 O3
MOL WT : 200.28
------------------------------ 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) = 2.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 253.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0213 (Modified Grain method)
VP (Pa, 25 deg C) : 2.84 (Modified Grain method)
Subcooled liquid VP: 0.0218 mm Hg (25 deg C, Mod-Grain method)
: 2.91 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 601.2
log Kow used: 2.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1013.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.46E-007 atm-m3/mole (6.54E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.337E-006 atm-m3/mole (9.460E-001 Pa-m3/mole)
VP: 0.0213 mm Hg (source: MPBPVP)
WS: 601 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.18 (KowWin est)
Log Kaw used: -4.578 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.758
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9416
Biowin2 (Non-Linear Model) : 0.9964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1726 (weeks )
Biowin4 (Primary Survey Model) : 4.0346 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7754
Biowin6 (MITI Non-Linear Model): 0.8937
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0237
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): 2.91 Pa (0.0218 mm Hg)
Log Koa (Koawin est ): 6.758
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E-006
Octanol/air (Koa) model: 1.41E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.73E-005
Mackay model : 8.26E-005
Octanol/air (Koa) model: 0.000112
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.9411 E-12 cm3/molecule-sec
Half-Life = 0.978 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.731 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.99E-005 (Junge-Pankow, Mackay avg)
0.000112 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 42.63 L/kg (MCI method)
Log Koc: 1.630 (MCI method)
Koc : 182.4 L/kg (Kow method)
Log Koc: 2.261 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.474E-003 L/mol-sec
Kb Half-Life at pH 8: 14.897 years
Kb Half-Life at pH 7: 148.968 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.105 (BCF = 12.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6225 days (HL = 0.02385 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.728 (BCF = 5.34)
Log BAF Arnot-Gobas method (upper trophic) = 0.728 (BAF = 5.34)
log Kow used: 2.18 (estimated)
Volatilization from Water:
Henry LC: 6.46E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1284 hours (53.5 days)
Half-Life from Model Lake : 1.413E+004 hours (588.6 days)
Removal In Wastewater Treatment:
Total removal: 2.48 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.35 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 1.74 23.5 1000
Water 30.2 360 1000
Soil 67.9 720 1000
Sediment 0.109 3.24e+003 0
Persistence Time: 449 hr