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CAS Num: 001540-28-9
SMILES : O=C(OCC)C(C(=O)C)CCC
CHEM : Pentanoic acid, 2-acetyl-, ethyl ester
MOL FOR: C9 H16 O3
MOL WT : 172.23
------------------------------ 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) = 1.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 217.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.107 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.2 (Mean VP of Antoine & Grain methods)
BP (exp database): 224 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5708
log Kow used: 1.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10336 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.66E-007 atm-m3/mole (3.71E-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: 4.248E-006 atm-m3/mole (4.304E-001 Pa-m3/mole)
VP: 0.107 mm Hg (source: MPBPVP)
WS: 5.71E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.20 (KowWin est)
Log Kaw used: -4.825 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.025
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8466
Biowin2 (Non-Linear Model) : 0.9851
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9363 (weeks )
Biowin4 (Primary Survey Model) : 3.8060 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7601
Biowin6 (MITI Non-Linear Model): 0.8890
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2894
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): 13.3 Pa (0.0998 mm Hg)
Log Koa (Koawin est ): 6.025
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-007
Octanol/air (Koa) model: 2.6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.14E-006
Mackay model : 1.8E-005
Octanol/air (Koa) model: 2.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.1150 E-12 cm3/molecule-sec
Half-Life = 1.318 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.817 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.31E-005 (Junge-Pankow, Mackay avg)
2.08E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.84 L/kg (MCI method)
Log Koc: 1.108 (MCI method)
Koc : 52.34 L/kg (Kow method)
Log Koc: 1.719 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.639E-003 L/mol-sec
Kb Half-Life at pH 8: 13.400 years
Kb Half-Life at pH 7: 133.996 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.456 (BCF = 2.861 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9349 days (HL = 0.01162 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.138 (BCF = 1.375)
Log BAF Arnot-Gobas method (upper trophic) = 0.138 (BAF = 1.375)
log Kow used: 1.20 (estimated)
Volatilization from Water:
Henry LC: 3.66E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2101 hours (87.53 days)
Half-Life from Model Lake : 2.303E+004 hours (959.4 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.05 31.6 1000
Water 35.7 360 1000
Soil 62.2 720 1000
Sediment 0.0846 3.24e+003 0
Persistence Time: 435 hr