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CAS Number: 172201-58-0

SMILES : CCCCCC(CCCC(=O)OCC1COC(O1)(C)C)O

CHEM :

MOL FOR: C16 H30 O5

MOL WT : 302.41

------------------------------ 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): 370.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 124.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.31E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.75E-005 (Modified Grain method)

Subcooled liquid VP: 1.3E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000173 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 31.33

log Kow used: 3.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 102.55 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.38E-011 atm-m3/mole (4.44E-006 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: 1.664E-009 atm-m3/mole (1.686E-004 Pa-m3/mole)

VP: 1.31E-007 mm Hg (source: MPBPVP)

WS: 31.3 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: -8.747 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.367

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1663

Biowin2 (Non-Linear Model) : 0.0559

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8999 (weeks )

Biowin4 (Primary Survey Model) : 3.8660 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7659

Biowin6 (MITI Non-Linear Model): 0.7175

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3030

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): 0.000173 Pa (1.3E-006 mm Hg)

Log Koa (Koawin est ): 12.367

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.0173

Octanol/air (Koa) model: 0.571

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.385

Mackay model : 0.581

Octanol/air (Koa) model: 0.979

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.8835 E-12 cm3/molecule-sec

Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.388 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.483 (Junge-Pankow, Mackay avg)

0.979 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 26.09 L/kg (MCI method)

Log Koc: 1.416 (MCI method)

Koc : 185.9 L/kg (Kow method)

Log Koc: 2.269 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.365E-001 L/mol-sec

Kb Half-Life at pH 8: 58.774 days

Kb Half-Life at pH 7: 1.609 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.054 (BCF = 113.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4873 days (HL = 0.03256 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.149 (BCF = 14.08)

Log BAF Arnot-Gobas method (upper trophic) = 1.149 (BAF = 14.08)

log Kow used: 3.62 (estimated)

Volatilization from Water:

Henry LC: 4.38E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.325E+007 hours (9.686E+005 days)

Half-Life from Model Lake : 2.536E+008 hours (1.057E+007 days)

Removal In Wastewater Treatment:

Total removal: 16.06 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 15.85 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00148 6.78 1000

Water 25.2 360 1000

Soil 74.8 720 1000

Sediment 0.0735 3.24e+003 0

Persistence Time: 686 hr

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