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CAS Number: 15514-30-0
SMILES : CCC(C)C(=O)OCC(C)OC(=O)C(C)CC
CHEM :
MOL FOR: C13 H24 O4
MOL WT : 244.33
------------------------------ 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) = 3.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.77 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0307 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.09 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 20.51
log Kow used: 3.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 96.766 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.03E-006 atm-m3/mole (4.08E-001 Pa-m3/mole)
Group Method: 2.62E-006 atm-m3/mole (2.66E-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: 4.812E-004 atm-m3/mole (4.876E+001 Pa-m3/mole)
VP: 0.0307 mm Hg (source: MPBPVP)
WS: 20.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.62 (KowWin est)
Log Kaw used: -3.783 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.403
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9796
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9396 (weeks )
Biowin4 (Primary Survey Model) : 3.9531 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6710
Biowin6 (MITI Non-Linear Model): 0.8101
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3623
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): 3.97 Pa (0.0298 mm Hg)
Log Koa (Koawin est ): 7.403
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.55E-007
Octanol/air (Koa) model: 6.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.73E-005
Mackay model : 6.04E-005
Octanol/air (Koa) model: 0.000496
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.2695 E-12 cm3/molecule-sec
Half-Life = 1.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.498 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.38E-005 (Junge-Pankow, Mackay avg)
0.000496 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 135.9 L/kg (MCI method)
Log Koc: 2.133 (MCI method)
Koc : 625.5 L/kg (Kow method)
Log Koc: 2.796 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.884E-002 L/mol-sec
Kb Half-Life at pH 8: 1.166 years
Kb Half-Life at pH 7: 11.658 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.057 (BCF = 114 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8471 days (HL = 0.01422 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.830 (BCF = 6.754)
Log BAF Arnot-Gobas method (upper trophic) = 0.830 (BAF = 6.754)
log Kow used: 3.62 (estimated)
Volatilization from Water:
Henry LC: 2.62E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 350.9 hours (14.62 days)
Half-Life from Model Lake : 3959 hours (165 days)
Removal In Wastewater Treatment:
Total removal: 16.18 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 15.84 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.91 25 1000
Water 26.8 360 1000
Soil 71.2 720 1000
Sediment 0.193 3.24e+003 0
Persistence Time: 457 hr