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CAS Number: 504394-57-4

SMILES : Cc1cc(c(cc1)C(C)C)OC(=O)C=Cc2cc(c(c(c2)OC)OC)OC


MOL FOR: C22 H26 O5

MOL WT : 370.45

------------------------------ 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) = 5.09

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

Boiling Pt (deg C): 445.58 (Adapted Stein & Brown method)

Melting Pt (deg C): 170.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.96E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 2.61E-006 (Modified Grain method)

Subcooled liquid VP: 6.33E-007 mm Hg (25 deg C, Mod-Grain method)

: 8.43E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.2102

log Kow used: 5.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.022042 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 6.80E-010 atm-m3/mole (6.89E-005 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: 4.545E-008 atm-m3/mole (4.605E-003 Pa-m3/mole)

VP: 1.96E-008 mm Hg (source: MPBPVP)

WS: 0.21 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.09 (KowWin est)

Log Kaw used: -7.556 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.646

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2504

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1967 (months )

Biowin4 (Primary Survey Model) : 3.6365 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6267

Biowin6 (MITI Non-Linear Model): 0.3941

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0668

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): 8.44E-005 Pa (6.33E-007 mm Hg)

Log Koa (Koawin est ): 12.646

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

Mackay model : 0.0355

Octanol/air (Koa) model: 1.09

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.562

Mackay model : 0.74

Octanol/air (Koa) model: 0.989

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 223.8248 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 226.4848 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.651 (Junge-Pankow, Mackay avg)

0.989 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.603E+004 L/kg (MCI method)

Log Koc: 4.663 (MCI method)

Koc : 6120 L/kg (Kow method)

Log Koc: 3.787 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.030E-001 L/mol-sec

Kb Half-Life at pH 8: 77.872 days

Kb Half-Life at pH 7: 2.132 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.024 (BCF = 1057 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1863 days (HL = 0.6512 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.422 (BCF = 264.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.423 (BAF = 265.1)

log Kow used: 5.09 (estimated)

Volatilization from Water:

Henry LC: 6.8E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.657E+006 hours (6.905E+004 days)

Half-Life from Model Lake : 1.808E+007 hours (7.533E+005 days)

Removal In Wastewater Treatment:

Total removal: 80.36 percent

Total biodegradation: 0.70 percent

Total sludge adsorption: 79.67 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 0.00527 1.1 1000

Water 6.56 1.44e+003 1000

Soil 71.1 2.88e+003 1000

Sediment 22.3 1.3e+004 0

Persistence Time: 3.14e+003 hr

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