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CAS Number: 18458-66-7

SMILES : CC1=CC(C(CC1)(C)C=Cc2c(cc3c(c2)C=CC(=O)O3)OC)c4c(cc5c(c4)C=CC(=O)O5)O

C

CHEM :

MOL FOR: C30 H28 O6

MOL WT : 484.55

------------------------------ EPI SUMMARY (v4.11) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 7.20

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

Boiling Pt (deg C): 657.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 285.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.98E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 3.98E-013 (Modified Grain method)

Subcooled liquid VP: 2.33E-012 mm Hg (25 deg C, Mod-Grain method)

: 3.11E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.00064

log Kow used: 7.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.0708e-005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 6.77E-012 atm-m3/mole (6.86E-007 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: 2.969E-012 atm-m3/mole (3.008E-007 Pa-m3/mole)

VP: 2.98E-015 mm Hg (source: MPBPVP)

WS: 0.00064 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.20 (KowWin est)

Log Kaw used: -9.558 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.758

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9998

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0056 (months )

Biowin4 (Primary Survey Model) : 3.5388 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5237

Biowin6 (MITI Non-Linear Model): 0.1158

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3345

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-010 Pa (2.33E-012 mm Hg)

Log Koa (Koawin est ): 16.758

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

Mackay model : 9.66E+003

Octanol/air (Koa) model: 1.41E+004

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 = 217.4646 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 225.0645 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.590 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.249996 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 49.299995 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.570 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.558 Hrs (at 7E11 mol/cm3) [Trans-isomer]

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 : 4.582E+005 L/kg (MCI method)

Log Koc: 5.661 (MCI method)

Koc : 7.732E+004 L/kg (Kow method)

Log Koc: 4.888 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 4.027 (BCF = 1.063e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2597 days (HL = 1.818 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.242 (BCF = 174.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.709 (BAF = 511.8)

log Kow used: 7.20 (estimated)

Volatilization from Water:

Henry LC: 6.77E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.904E+008 hours (7.932E+006 days)

Half-Life from Model Lake : 2.077E+009 hours (8.653E+007 days)

Removal In Wastewater Treatment:

Total removal: 93.92 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.14 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 0.00522 0.384 1000

Water 3.76 1.44e+003 1000

Soil 40.6 2.88e+003 1000

Sediment 55.6 1.3e+004 0

Persistence Time: 3.46e+003 hr

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