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CAS Number: 5401-17-2

SMILES : OC(CCCCCC)CC=CCCCCCCCC(=O)OCCOCCO

CHEM :

MOL FOR: C22 H42 O5

MOL WT : 386.58

------------------------------ 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) = 5.64

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 475.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 186.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.32E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 9.76E-010 (Modified Grain method)

Subcooled liquid VP: 3.55E-010 mm Hg (25 deg C, Mod-Grain method)

: 4.73E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.05703

log Kow used: 5.64 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5169 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 3.96E-010 atm-m3/mole (4.01E-005 Pa-m3/mole)

Group Method: 4.88E-015 atm-m3/mole (4.95E-010 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: 6.529E-011 atm-m3/mole (6.615E-006 Pa-m3/mole)

VP: 7.32E-012 mm Hg (source: MPBPVP)

WS: 0.057 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.64 (KowWin est)

Log Kaw used: -7.791 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.431

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8162

Biowin2 (Non-Linear Model) : 0.9045

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0947 (weeks )

Biowin4 (Primary Survey Model) : 4.0372 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0317

Biowin6 (MITI Non-Linear Model): 0.9522

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7478

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): 4.73E-008 Pa (3.55E-010 mm Hg)

Log Koa (Koawin est ): 13.431

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

Mackay model : 63.4

Octanol/air (Koa) model: 6.62

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.998

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 103.5145 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 111.1145 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.240 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.155 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.998 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 476 L/kg (MCI method)

Log Koc: 2.678 (MCI method)

Koc : 1163 L/kg (Kow method)

Log Koc: 3.066 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec

Kb Half-Life at pH 8: 129.295 days

Kb Half-Life at pH 7: 3.540 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.011 (BCF = 102.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0063 days (HL = 0.09856 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.595 (BCF = 39.4)

Log BAF Arnot-Gobas method (upper trophic) = 1.596 (BAF = 39.41)

log Kow used: 5.64 (estimated)

Volatilization from Water:

Henry LC: 3.96E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.907E+006 hours (1.211E+005 days)

Half-Life from Model Lake : 3.171E+007 hours (1.321E+006 days)

Removal In Wastewater Treatment:

Total removal: 89.81 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 89.05 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 0.108 1.14 1000

Water 24.7 360 1000

Soil 74.7 720 1000

Sediment 0.457 3.24e+003 0

Persistence Time: 473 hr

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