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CAS Number: 52089-54-0
SMILES : O=C(OCC)C(O)CC
CHEM : BUTANOIC ACID, 2-HYDROXY-, ETHYL ESTER
MOL FOR: C6 H12 O3
MOL WT : 132.16
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 0.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 187.13 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.159 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 21.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.592e+005
log Kow used: 0.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0054e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.40E-005 atm-m3/mole (6.48E+000 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: 1.737E-007 atm-m3/mole (1.760E-002 Pa-m3/mole)
VP: 0.159 mm Hg (source: MPBPVP)
WS: 1.59E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.31 (KowWin est)
Log Kaw used: -2.582 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.892
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0175
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2073 (weeks )
Biowin4 (Primary Survey Model) : 4.0155 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8728
Biowin6 (MITI Non-Linear Model): 0.9507
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8677
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): 18.9 Pa (0.142 mm Hg)
Log Koa (Koawin est ): 2.892
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-007
Octanol/air (Koa) model: 1.91E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.72E-006
Mackay model : 1.27E-005
Octanol/air (Koa) model: 1.53E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.7068 E-12 cm3/molecule-sec
Half-Life = 1.874 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.491 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.2E-006 (Junge-Pankow, Mackay avg)
1.53E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.528 L/kg (MCI method)
Log Koc: 0.184 (MCI method)
Koc : 4.164 L/kg (Kow method)
Log Koc: 0.620 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.398E-001 L/mol-sec
Kb Half-Life at pH 8: 14.862 days
Kb Half-Life at pH 7: 148.622 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2560 days (HL = 0.005546 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9318)
Log BAF Arnot-Gobas method (upper trophic) = -0.031 (BAF = 0.9318)
log Kow used: 0.31 (estimated)
Volatilization from Water:
Henry LC: 6.4E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.69 hours
Half-Life from Model Lake : 223.9 hours (9.33 days)
Removal In Wastewater Treatment:
Total removal: 5.08 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.71 percent
Total to Air: 3.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.28 45 1000
Water 46.2 360 1000
Soil 46.5 720 1000
Sediment 0.0874 3.24e+003 0
Persistence Time: 274 hr