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CAS Number: 66610-38-6
SMILES : CCC(C)OC(=O)C
CHEM :
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ 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) = 1.77
Log Kow (Exper. database match) = 1.72
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 111.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -68.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 22.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.97E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -98.9 deg C
BP (exp database): 112 deg C
VP (exp database): 1.70E+01 mm Hg (2.27E+003 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3520
log Kow used: 1.72 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6200 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7255.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-004 atm-m3/mole (4.16E+001 Pa-m3/mole)
Group Method: 5.23E-004 atm-m3/mole (5.30E+001 Pa-m3/mole)
Exper Database: 4.19E-04 atm-m3/mole (4.25E+001 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: 9.683E-004 atm-m3/mole (9.811E+001 Pa-m3/mole)
VP: 22.3 mm Hg (source: MPBPVP)
WS: 3.52E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.72 (exp database)
Log Kaw used: -1.766 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.486
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8664
Biowin2 (Non-Linear Model) : 0.9957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0827 (weeks )
Biowin4 (Primary Survey Model) : 3.9091 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7103
Biowin6 (MITI Non-Linear Model): 0.8815
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6294
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): 2.27E+003 Pa (17 mm Hg)
Log Koa (Koawin est ): 3.486
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-009
Octanol/air (Koa) model: 7.52E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.78E-008
Mackay model : 1.06E-007
Octanol/air (Koa) model: 6.01E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.3435 E-12 cm3/molecule-sec
Half-Life = 2.002 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.020 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.68E-008 (Junge-Pankow, Mackay avg)
6.01E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.32 L/kg (MCI method)
Log Koc: 1.213 (MCI method)
Koc : 64.7 L/kg (Kow method)
Log Koc: 1.811 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec
Kb Half-Life at pH 8: 128.021 days
Kb Half-Life at pH 7: 3.505 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.802 (BCF = 6.337 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4986 days (HL = 0.03173 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.537 (BCF = 3.443)
Log BAF Arnot-Gobas method (upper trophic) = 0.537 (BAF = 3.443)
log Kow used: 1.72 (expkow database)
Volatilization from Water:
Henry LC: 0.000419 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.606 hours
Half-Life from Model Lake : 118.8 hours (4.95 days)
Removal In Wastewater Treatment:
Total removal: 17.58 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.71 percent
Total to Air: 15.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 13.9 46.7 1000
Water 41.8 360 1000
Soil 44.2 720 1000
Sediment 0.105 3.24e+003 0
Persistence Time: 196 hr