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CAS Number: 38923-57-8
SMILES : CC(=O)C(C)(C)C(=O)OC
CHEM :
MOL FOR: C7 H12 O3
MOL WT : 144.17
------------------------------ 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) = 0.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 169.08 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 218 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.681e+004
log Kow used: 0.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5069e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-007 atm-m3/mole (2.11E-002 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: 5.443E-006 atm-m3/mole (5.515E-001 Pa-m3/mole)
VP: 1.63 mm Hg (source: MPBPVP)
WS: 5.68E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.18 (KowWin est)
Log Kaw used: -5.070 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.250
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6760
Biowin2 (Non-Linear Model) : 0.9461
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7862 (weeks )
Biowin4 (Primary Survey Model) : 3.6930 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8140
Biowin6 (MITI Non-Linear Model): 0.8928
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0365
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): 197 Pa (1.48 mm Hg)
Log Koa (Koawin est ): 5.250
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.52E-008
Octanol/air (Koa) model: 4.37E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.49E-007
Mackay model : 1.22E-006
Octanol/air (Koa) model: 3.49E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.3804 E-12 cm3/molecule-sec
Half-Life = 7.748 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 92.982 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.83E-007 (Junge-Pankow, Mackay avg)
3.49E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.023 L/kg (MCI method)
Log Koc: 0.480 (MCI method)
Koc : 14.28 L/kg (Kow method)
Log Koc: 1.155 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec
Kb Half-Life at pH 8: 3.551 years
Kb Half-Life at pH 7: 35.505 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) = -2.1111 days (HL = 0.007743 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9306)
Log BAF Arnot-Gobas method (upper trophic) = -0.031 (BAF = 0.9306)
log Kow used: 0.18 (estimated)
Volatilization from Water:
Henry LC: 2.08E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3381 hours (140.9 days)
Half-Life from Model Lake : 3.698E+004 hours (1541 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.83 186 1000
Water 38.7 360 1000
Soil 58.4 720 1000
Sediment 0.0758 3.24e+003 0
Persistence Time: 480 hr