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CAS Number: 127471-94-7

SMILES : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OCC(=O)c2ccc(cc2)OC)C)C


MOL FOR: C29 H36 O4

MOL WT : 448.61

------------------------------ 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) = 9.06

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

Boiling Pt (deg C): 520.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 213.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.03E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.07E-008 (Modified Grain method)

Subcooled liquid VP: 8.14E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.08E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.778e-005

log Kow used: 9.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0037264 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 1.70E-007 atm-m3/mole (1.72E-002 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: 1.706E-006 atm-m3/mole (1.729E-001 Pa-m3/mole)

VP: 8.03E-011 mm Hg (source: MPBPVP)

WS: 2.78E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.06 (KowWin est)

Log Kaw used: -5.158 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.218

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6630

Biowin2 (Non-Linear Model) : 0.6878

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0553 (months )

Biowin4 (Primary Survey Model) : 3.3309 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2829

Biowin6 (MITI Non-Linear Model): 0.0288

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1745

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): 1.09E-006 Pa (8.14E-009 mm Hg)

Log Koa (Koawin est ): 14.218

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

Mackay model : 2.76

Octanol/air (Koa) model: 40.6

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.99

Mackay model : 0.995

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 410.3985 E-12 cm3/molecule-sec

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

Half-Life = 18.765 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 40.625000 E-17 cm3/molecule-sec

Half-Life = 0.028 Days (at 7E11 mol/cm3)

Half-Life = 40.621 Min

Fraction sorbed to airborne particulates (phi):

0.993 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.33E+005 L/kg (MCI method)

Log Koc: 5.637 (MCI method)

Koc : 1.326E+006 L/kg (Kow method)

Log Koc: 6.122 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.031E-001 L/mol-sec

Kb Half-Life at pH 8: 77.800 days

Kb Half-Life at pH 7: 2.130 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.529 (BCF = 338 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.8035 days (HL = 63.6 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.975 (BCF = 94.34)

Log BAF Arnot-Gobas method (upper trophic) = 5.176 (BAF = 1.5e+005)

log Kow used: 9.06 (estimated)

Volatilization from Water:

Henry LC: 1.7E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7297 hours (304 days)

Half-Life from Model Lake : 7.978E+004 hours (3324 days)

Removal In Wastewater Treatment:

Total removal: 94.03 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 0.00877 0.325 1000

Water 12.5 1.44e+003 1000

Soil 80.1 2.88e+003 1000

Sediment 7.36 1.3e+004 0

Persistence Time: 1.75e+003 hr

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