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CAS Number: 59599-61-0

SMILES : CCCCCC=CC(=O)OCc1cnc(c(c1COC(=O)C=CCCCCC)O)C

CHEM :

MOL FOR: C24 H35 N1 O5

MOL WT : 417.55

------------------------------ 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) = 6.51

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

Boiling Pt (deg C): 489.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 191.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.21E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.62E-008 (Modified Grain method)

Subcooled liquid VP: 6.71E-009 mm Hg (25 deg C, Mod-Grain method)

: 8.95E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.00656

log Kow used: 6.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0061221 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols

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

Bond Method : 3.68E-014 atm-m3/mole (3.73E-009 Pa-m3/mole)

Group Method: 2.81E-016 atm-m3/mole (2.85E-011 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: 1.013E-008 atm-m3/mole (1.027E-003 Pa-m3/mole)

VP: 1.21E-010 mm Hg (source: MPBPVP)

WS: 0.00656 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.51 (KowWin est)

Log Kaw used: -11.823 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.333

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1299

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9209 (weeks )

Biowin4 (Primary Survey Model) : 4.1938 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5473

Biowin6 (MITI Non-Linear Model): 0.3014

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5389

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): 8.95E-007 Pa (6.71E-009 mm Hg)

Log Koa (Koawin est ): 18.333

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

Mackay model : 3.35

Octanol/air (Koa) model: 5.28E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.992

Mackay model : 0.996

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 76.7961 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 82.1161 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.671 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.994 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.428E+005 L/kg (MCI method)

Log Koc: 5.155 (MCI method)

Koc : 5.47E+004 L/kg (Kow method)

Log Koc: 4.738 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.917E-002 L/mol-sec

Kb Half-Life at pH 8: 135.566 days

Kb Half-Life at pH 7: 3.712 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.588 (BCF = 387.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.6711 days (HL = 0.002132 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.897 (BCF = 7.885)

Log BAF Arnot-Gobas method (upper trophic) = 0.897 (BAF = 7.886)

log Kow used: 6.51 (estimated)

Volatilization from Water:

Henry LC: 2.81E-016 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.258E+012 hours (1.774E+011 days)

Half-Life from Model Lake : 4.645E+013 hours (1.935E+012 days)

Removal In Wastewater Treatment:

Total removal: 93.45 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.67 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 6.1e-007 2.94 1000

Water 9.43 360 1000

Soil 61.6 720 1000

Sediment 29 3.24e+003 0

Persistence Time: 1.07e+003 hr

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