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CAS Number: 30606-27-0

SMILES : CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC

CHEM :

MOL FOR: C39 H68 O5

MOL WT : 616.97

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 14.21

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

Boiling Pt (deg C): 641.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 248.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.7E-017 (Modified Grain method)

VP (Pa, 25 deg C) : 3.6E-015 (Modified Grain method)

Subcooled liquid VP: 7.25E-015 mm Hg (25 deg C, Mod-Grain method)

: 9.66E-013 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.931e-010

log Kow used: 14.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.1697e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.39E-007 atm-m3/mole (1.41E-002 Pa-m3/mole)

Group Method: 4.77E-010 atm-m3/mole (4.83E-005 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: 7.478E-008 atm-m3/mole (7.577E-003 Pa-m3/mole)

VP: 2.7E-017 mm Hg (source: MPBPVP)

WS: 2.93E-010 mg/L (source: WSKOWWIN)

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

Log Kow used: 14.21 (KowWin est)

Log Kaw used: -5.245 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.455

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1778

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8728 (weeks )

Biowin4 (Primary Survey Model) : 4.0831 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0097

Biowin6 (MITI Non-Linear Model): 0.8749

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4397

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): 9.67E-013 Pa (7.25E-015 mm Hg)

Log Koa (Koawin est ): 19.455

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

Mackay model : 3.1E+006

Octanol/air (Koa) model: 7E+006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 265.8854 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 296.2854 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 28.964 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 25.992 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 31.735 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 20.628 Min (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.24E+007 L/kg (MCI method)

Log Koc: 7.966 (MCI method)

Koc : 1.748E+008 L/kg (Kow method)

Log Koc: 8.242 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.345E-002 L/mol-sec

Kb Half-Life at pH 8: 96.126 days

Kb Half-Life at pH 7: 2.632 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.590 (BCF = 3.888 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.4533 days (HL = 28.4 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)

Log BAF Arnot-Gobas method (upper trophic) = 0.050 (BAF = 1.123)

log Kow used: 14.21 (estimated)

Volatilization from Water:

Henry LC: 4.77E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.049E+006 hours (1.27E+005 days)

Half-Life from Model Lake : 3.326E+007 hours (1.386E+006 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.0347 0.342 1000

Water 24.5 360 1000

Soil 75.4 720 1000

Sediment 0.00826 3.24e+003 0

Persistence Time: 465 hr

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