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CAS Number: 236391-76-7
SMILES : CCC(=O)OCC(=O)OC(C)C1CCCC(C1)(C)C
CHEM :
MOL FOR: C15 H26 O4
MOL WT : 270.37
------------------------------ 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) = 4.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 294.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00268 (Modified Grain method)
VP (Pa, 25 deg C) : 0.357 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.856
log Kow used: 4.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32.796 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.22E-005 atm-m3/mole (2.24E+000 Pa-m3/mole)
Group Method: 6.74E-006 atm-m3/mole (6.83E-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: 3.338E-004 atm-m3/mole (3.383E+001 Pa-m3/mole)
VP: 0.00268 mm Hg (source: MPBPVP)
WS: 2.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.45 (KowWin est)
Log Kaw used: -3.042 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7833
Biowin2 (Non-Linear Model) : 0.9963
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6700 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7621 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8040
Biowin6 (MITI Non-Linear Model): 0.8409
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0272
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.357 Pa (0.00268 mm Hg)
Log Koa (Koawin est ): 7.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.4E-006
Octanol/air (Koa) model: 7.62E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000303
Mackay model : 0.000671
Octanol/air (Koa) model: 0.000609
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.5021 E-12 cm3/molecule-sec
Half-Life = 0.738 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.851 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000487 (Junge-Pankow, Mackay avg)
0.000609 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 410 L/kg (MCI method)
Log Koc: 2.613 (MCI method)
Koc : 1800 L/kg (Kow method)
Log Koc: 3.255 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.621E+001 L/mol-sec
Kb Half-Life at pH 8: 11.878 hours
Kb Half-Life at pH 7: 4.949 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.606 (BCF = 403.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4457 days (HL = 0.03583 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.204 (BCF = 16)
Log BAF Arnot-Gobas method (upper trophic) = 1.204 (BAF = 16)
log Kow used: 4.45 (estimated)
Volatilization from Water:
Henry LC: 2.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 45.04 hours (1.877 days)
Half-Life from Model Lake : 629.3 hours (26.22 days)
Removal In Wastewater Treatment:
Total removal: 53.73 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 52.69 percent
Total to Air: 0.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.782 17.7 1000
Water 18.3 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.417 8.1e+003 0
Persistence Time: 981 hr