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CAS Number: 26516-27-8
SMILES : O=C(C(C)CC)C(=O)OCC
CHEM :
MOL FOR: C8 H14 O3
MOL WT : 158.20
------------------------------ 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) = 0.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 197.90 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.401 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 53.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.111e+004
log Kow used: 0.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4757 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-006 atm-m3/mole (2.20E-001 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: 7.513E-006 atm-m3/mole (7.613E-001 Pa-m3/mole)
VP: 0.401 mm Hg (source: MPBPVP)
WS: 1.11E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.93 (KowWin est)
Log Kaw used: -4.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.982
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8464
Biowin2 (Non-Linear Model) : 0.9922
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9898 (weeks )
Biowin4 (Primary Survey Model) : 3.8485 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6346
Biowin6 (MITI Non-Linear Model): 0.7725
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6553
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): 48.8 Pa (0.366 mm Hg)
Log Koa (Koawin est ): 4.982
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.15E-008
Octanol/air (Koa) model: 2.36E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.22E-006
Mackay model : 4.92E-006
Octanol/air (Koa) model: 1.88E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.7916 E-12 cm3/molecule-sec
Half-Life = 1.373 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.473 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.57E-006 (Junge-Pankow, Mackay avg)
1.88E-006 (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 : 9.571 L/kg (Kow method)
Log Koc: 0.981 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -1.8238 days (HL = 0.01501 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.086 (BCF = 1.22)
Log BAF Arnot-Gobas method (upper trophic) = 0.086 (BAF = 1.22)
log Kow used: 0.93 (estimated)
Volatilization from Water:
Henry LC: 2.17E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 340.6 hours (14.19 days)
Half-Life from Model Lake : 3822 hours (159.2 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.84 33 1000
Water 38.9 360 1000
Soil 58.2 720 1000
Sediment 0.0875 3.24e+003 0
Persistence Time: 388 hr