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CAS Num: 021188-60-3
SMILES : O=C(OC(CC(=O)OC)CCC)C
CHEM : Hexanoic acid, 3-hydroxy-, methyl ester, acetate
MOL FOR: C9 H16 O4
MOL WT : 188.23
------------------------------ 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) = 1.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 195.03 (Adapted Stein & Brown method)
Melting Pt (deg C): -71.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.462 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 61.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1443
log Kow used: 1.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3732.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-006 atm-m3/mole (1.31E-001 Pa-m3/mole)
Group Method: 2.87E-007 atm-m3/mole (2.91E-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: 7.930E-005 atm-m3/mole (8.035E+000 Pa-m3/mole)
VP: 0.462 mm Hg (source: MPBPVP)
WS: 1.44E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.80 (KowWin est)
Log Kaw used: -4.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.075
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0063
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0636 (weeks )
Biowin4 (Primary Survey Model) : 4.0341 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9384
Biowin6 (MITI Non-Linear Model): 0.9620
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8532
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): 56.3 Pa (0.422 mm Hg)
Log Koa (Koawin est ): 6.075
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.33E-008
Octanol/air (Koa) model: 2.92E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.93E-006
Mackay model : 4.27E-006
Octanol/air (Koa) model: 2.33E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.0411 E-12 cm3/molecule-sec
Half-Life = 1.330 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.962 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.1E-006 (Junge-Pankow, Mackay avg)
2.33E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.26 L/kg (MCI method)
Log Koc: 1.184 (MCI method)
Koc : 61.6 L/kg (Kow method)
Log Koc: 1.790 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.126E-001 L/mol-sec
Kb Half-Life at pH 8: 71.216 days
Kb Half-Life at pH 7: 1.950 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.858 (BCF = 7.206 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3695 days (HL = 0.00427 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.274 (BCF = 1.881)
Log BAF Arnot-Gobas method (upper trophic) = 0.274 (BAF = 1.881)
log Kow used: 1.80 (estimated)
Volatilization from Water:
Henry LC: 2.87E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2800 hours (116.7 days)
Half-Life from Model Lake : 3.066E+004 hours (1278 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 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 1.89 31.9 1000
Water 34.2 360 1000
Soil 63.8 720 1000
Sediment 0.0846 3.24e+003 0
Persistence Time: 452 hr