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CAS Number: 79663-49-3

SMILES : CCC1C(C2(C(C(OC2O1)C=CC=CC=CC3=C(C(=CC(=O)O3)OC)C)O)C)(C)O

CHEM :

MOL FOR: C23 H30 O7

MOL WT : 418.49

------------------------------ 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) = 1.25

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

Boiling Pt (deg C): 553.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 237.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.98E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 7.97E-013 (Modified Grain method)

Subcooled liquid VP: 1.18E-012 mm Hg (25 deg C, Mod-Grain method)

: 1.57E-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): 202.7

log Kow used: 1.25 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4668.3 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ethers

Vinyl/Allyl Esters

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

Bond Method : 2.31E-014 atm-m3/mole (2.34E-009 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: 1.624E-017 atm-m3/mole (1.646E-012 Pa-m3/mole)

VP: 5.98E-015 mm Hg (source: MPBPVP)

WS: 203 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.25 (KowWin est)

Log Kaw used: -12.025 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.275

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.5287

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1243 (months )

Biowin4 (Primary Survey Model) : 3.2663 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2562

Biowin6 (MITI Non-Linear Model): 0.0044

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0282

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): 1.57E-010 Pa (1.18E-012 mm Hg)

Log Koa (Koawin est ): 13.275

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

Mackay model : 1.91E+004

Octanol/air (Koa) model: 4.62

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 400.2716 E-12 cm3/molecule-sec

Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.240 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 11.405000 E-17 cm3/molecule-sec

Half-Life = 0.100 Days (at 7E11 mol/cm3)

Half-Life = 2.412 Hrs

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.2 L/kg (MCI method)

Log Koc: 1.434 (MCI method)

Koc : 2.859 L/kg (Kow method)

Log Koc: 0.456 (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 = 0.489 (BCF = 3.084 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0529 days (HL = 0.08852 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.363 (BCF = 2.308)

Log BAF Arnot-Gobas method (upper trophic) = 0.363 (BAF = 2.308)

log Kow used: 1.25 (estimated)

Volatilization from Water:

Henry LC: 2.31E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.185E+010 hours (2.16E+009 days)

Half-Life from Model Lake : 5.656E+011 hours (2.357E+010 days)

Removal In Wastewater Treatment:

Total removal: 1.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 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 0.0209 0.507 1000

Water 33.1 1.44e+003 1000

Soil 66.7 2.88e+003 1000

Sediment 0.108 1.3e+004 0

Persistence Time: 1.06e+003 hr

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