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CAS Number: 137592-03-1

SMILES : CCCCCCCCCCCCCCCC(=O)OCc1cc(c(c(c1C(=O))O)CC=C(C)CC(=O)C=C(C)C)OC

CHEM :

MOL FOR: C35 H54 O6

MOL WT : 570.82

------------------------------ 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) = 11.94

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

Boiling Pt (deg C): 648.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 282.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.33E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 4.44E-014 (Modified Grain method)

Subcooled liquid VP: 2.33E-013 mm Hg (25 deg C, Mod-Grain method)

: 3.11E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.032e-008

log Kow used: 11.94 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.7082e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)

Esters

Phenols

Vinyl/Allyl Ketones

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

Bond Method : 4.48E-011 atm-m3/mole (4.54E-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: 4.146E-009 atm-m3/mole (4.201E-004 Pa-m3/mole)

VP: 3.33E-016 mm Hg (source: MPBPVP)

WS: 6.03E-008 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.94 (KowWin est)

Log Kaw used: -8.737 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.677

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3523

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2995 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7449 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7988

Biowin6 (MITI Non-Linear Model): 0.5863

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3000

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 3.11E-011 Pa (2.33E-013 mm Hg)

Log Koa (Koawin est ): 20.677

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

Mackay model : 9.66E+004

Octanol/air (Koa) model: 1.17E+008

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 = 405.1233 E-12 cm3/molecule-sec

Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.009 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec

Half-Life = 0.023 Days (at 7E11 mol/cm3)

Half-Life = 32.747 Min

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 : 1.193E+006 L/kg (MCI method)

Log Koc: 6.077 (MCI method)

Koc : 4.497E+007 L/kg (Kow method)

Log Koc: 7.653 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.539E-002 L/mol-sec

Kb Half-Life at pH 8: 84.097 days

Kb Half-Life at pH 7: 2.302 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.107 (BCF = 12.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5964 days (HL = 3.948 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9019)

Log BAF Arnot-Gobas method (upper trophic) = 0.067 (BAF = 1.168)

log Kow used: 11.94 (estimated)

Volatilization from Water:

Henry LC: 4.48E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.122E+007 hours (1.301E+006 days)

Half-Life from Model Lake : 3.406E+008 hours (1.419E+007 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 0.013 0.293 1000

Water 17.7 900 1000

Soil 82.2 1.8e+003 1000

Sediment 0.029 8.1e+003 0

Persistence Time: 1.06e+003 hr

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