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CAS Number: 603-69-0
SMILES : CCOC(=O)C(C(=O)C)C(=O)C
CHEM :
MOL FOR: C8 H12 O4
MOL WT : 172.18
------------------------------ 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) = 0.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 235.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.186 (Modified Grain method)
VP (Pa, 25 deg C) : 24.8 (Modified Grain method)
BP (exp database): 210 deg C
Subcooled liquid VP: 0.201 mm Hg (25 deg C, Mod-Grain method)
: 26.8 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.882e+004
log Kow used: 0.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Diketones
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-010 atm-m3/mole (1.07E-005 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: 7.164E-007 atm-m3/mole (7.259E-002 Pa-m3/mole)
VP: 0.186 mm Hg (source: MPBPVP)
WS: 5.88E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.01 (KowWin est)
Log Kaw used: -8.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.377
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8534
Biowin2 (Non-Linear Model) : 0.9767
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9139 (weeks )
Biowin4 (Primary Survey Model) : 3.7838 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7791
Biowin6 (MITI Non-Linear Model): 0.8866
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1544
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): 26.8 Pa (0.201 mm Hg)
Log Koa (Koawin est ): 8.377
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-007
Octanol/air (Koa) model: 5.85E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-006
Mackay model : 8.96E-006
Octanol/air (Koa) model: 0.00466
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2040 E-12 cm3/molecule-sec
Half-Life = 4.853 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 58.237 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.5E-006 (Junge-Pankow, Mackay avg)
0.00466 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 18.04 L/kg (Kow method)
Log Koc: 1.256 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec
Kb Half-Life at pH 8: 183.520 days
Kb Half-Life at pH 7: 5.024 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) = -2.5278 days (HL = 0.002966 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9127)
Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9127)
log Kow used: 0.01 (estimated)
Volatilization from Water:
Henry LC: 1.05E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.317E+006 hours (3.049E+005 days)
Half-Life from Model Lake : 7.982E+007 hours (3.326E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 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 0.00224 116 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr