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CAS Number: 10138-10-0
SMILES : O=CCCC(=O)OCC
CHEM :
MOL FOR: C6 H10 O3
MOL WT : 130.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 181.28 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 305 (Mean VP of Antoine & Grain methods)
BP (exp database): 162 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.552e+004
log Kow used: 0.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2982e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.85E-007 atm-m3/mole (2.88E-002 Pa-m3/mole)
Group Method: 4.45E-008 atm-m3/mole (4.51E-003 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: 8.615E-006 atm-m3/mole (8.729E-001 Pa-m3/mole)
VP: 2.29 mm Hg (source: MPBPVP)
WS: 4.55E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.36 (KowWin est)
Log Kaw used: -4.934 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.294
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1444
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0741 (weeks )
Biowin4 (Primary Survey Model) : 4.0856 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2287
Biowin6 (MITI Non-Linear Model): 0.9949
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1289
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): 277 Pa (2.08 mm Hg)
Log Koa (Koawin est ): 5.294
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-008
Octanol/air (Koa) model: 4.83E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.91E-007
Mackay model : 8.65E-007
Octanol/air (Koa) model: 3.86E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.4124 E-12 cm3/molecule-sec
Half-Life = 0.438 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.258 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.28E-007 (Junge-Pankow, Mackay avg)
3.86E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 6.751 L/kg (Kow method)
Log Koc: 0.829 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec
Kb Half-Life at pH 8: 78.647 days
Kb Half-Life at pH 7: 2.153 years
(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) = -1.9575 days (HL = 0.01103 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.015 (BCF = 0.9663)
Log BAF Arnot-Gobas method (upper trophic) = -0.015 (BAF = 0.9663)
log Kow used: 0.36 (estimated)
Volatilization from Water:
Henry LC: 4.45E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.501E+004 hours (625.4 days)
Half-Life from Model Lake : 1.638E+005 hours (6827 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.585 10.5 1000
Water 41.7 360 1000
Soil 57.7 720 1000
Sediment 0.078 3.24e+003 0
Persistence Time: 451 hr