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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

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