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CAS Number: 205115-74-8

SMILES : CC(=CCOc1c2c(cc3c1occ3)C=CC(=O)O2)CC=CC(C)(C)OO

CHEM :

MOL FOR: C21 H22 O6

MOL WT : 370.41

------------------------------ 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) = 4.82

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

Boiling Pt (deg C): 517.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 220.74 (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: 9.92E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.32E-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): 0.3576

log Kow used: 4.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.028068 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Peroxy Acids

Vinyl/Allyl Ethers

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

Bond Method : 4.34E-011 atm-m3/mole (4.39E-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: 1.094E-010 atm-m3/mole (1.109E-005 Pa-m3/mole)

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

WS: 0.358 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.82 (KowWin est)

Log Kaw used: -8.751 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.571

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6934

Biowin2 (Non-Linear Model) : 0.9132

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2506 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4660 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3724

Biowin6 (MITI Non-Linear Model): 0.0705

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0111

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): 1.32E-006 Pa (9.92E-009 mm Hg)

Log Koa (Koawin est ): 13.571

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

Mackay model : 2.27

Octanol/air (Koa) model: 9.14

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.988

Mackay model : 0.995

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 259.9531 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 267.5531 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 29.625 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 28.783 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 45.668747 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 46.237499 E-17 cm3/molecule-sec [Trans-]

Half-Life = 36.135 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 35.690 Min (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.991 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.212E+005 L/kg (MCI method)

Log Koc: 5.345 (MCI method)

Koc : 3815 L/kg (Kow method)

Log Koc: 3.582 (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 = 2.846 (BCF = 701.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3446 days (HL = 0.4522 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.268 (BCF = 185.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.268 (BAF = 185.4)

log Kow used: 4.82 (estimated)

Volatilization from Water:

Henry LC: 4.34E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.596E+007 hours (1.082E+006 days)

Half-Life from Model Lake : 2.832E+008 hours (1.18E+007 days)

Removal In Wastewater Treatment:

Total removal: 71.19 percent

Total biodegradation: 0.63 percent

Total sludge adsorption: 70.56 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 0.00614 0.374 1000

Water 5.17 900 1000

Soil 43.7 1.8e+003 1000

Sediment 51.2 8.1e+003 0

Persistence Time: 2.34e+003 hr

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