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CAS Number: 23666-13-9

SMILES : c1cc(ccc1C2=CC(=O)c3c(c(c(c(c3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5

)CO)O)O)O)O)O

CHEM :

MOL FOR: C27 H30 O15

MOL WT : 594.53

------------------------------ 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) = -3.47

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

Boiling Pt (deg C): 941.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.4E-030 (Modified Grain method)

VP (Pa, 25 deg C) : 1.87E-028 (Modified Grain method)

Subcooled liquid VP: 7.18E-027 mm Hg (25 deg C, Mod-Grain method)

: 9.58E-025 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.056e+005

log Kow used: -3.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 6.45E-036 atm-m3/mole (6.54E-031 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: 1.808E-036 atm-m3/mole (1.832E-031 Pa-m3/mole)

VP: 1.4E-030 mm Hg (source: MPBPVP)

WS: 6.06E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -3.47 (KowWin est)

Log Kaw used: -33.579 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 30.109

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5258

Biowin2 (Non-Linear Model) : 0.7633

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2363 (weeks )

Biowin4 (Primary Survey Model) : 4.1801 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9590

Biowin6 (MITI Non-Linear Model): 0.0879

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3905

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 9.57E-025 Pa (7.18E-027 mm Hg)

Log Koa (Koawin est ): 30.109

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

Mackay model : 3.13E+018

Octanol/air (Koa) model: 3.16E+017

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 = 366.5512 E-12 cm3/molecule-sec

Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.010 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec

Half-Life = 0.109 Days (at 7E11 mol/cm3)

Half-Life = 2.619 Hrs

Reaction With Nitrate Radicals May Be Important!

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 : 3.15E+004 L/kg (MCI method)

Log Koc: 4.498 (MCI method)

Koc : 0.05672 L/kg (Kow method)

Log Koc: -1.246 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -6.3038 days (HL = 4.968e-007 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -3.47 (estimated)

Volatilization from Water:

Henry LC: 6.45E-036 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.213E+032 hours (9.222E+030 days)

Half-Life from Model Lake : 2.415E+033 hours (1.006E+032 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 3.94e-008 0.553 1000

Water 13.3 360 1000

Soil 74.8 720 1000

Sediment 11.9 3.24e+003 0

Persistence Time: 880 hr

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