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CAS Number: 181020-33-7

SMILES : CC1C(C(C(C(O1)Oc2c(c(c(c3c2OC(=CC3(=O))c4cc(c(cc4)O)OC)O)O)O)O)O)O

CHEM :

MOL FOR: C22 H22 O12

MOL WT : 478.41

------------------------------ 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) = 0.26

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

Boiling Pt (deg C): 730.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 320.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.31E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 1.75E-020 (Modified Grain method)

Subcooled liquid VP: 2.77E-019 mm Hg (25 deg C, Mod-Grain method)

: 3.7E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 584.5

log Kow used: 0.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 49457 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 : 1.84E-033 atm-m3/mole (1.86E-028 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: 1.411E-025 atm-m3/mole (1.430E-020 Pa-m3/mole)

VP: 1.31E-022 mm Hg (source: MPBPVP)

WS: 585 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.26 (KowWin est)

Log Kaw used: -31.124 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 31.384

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5144

Biowin2 (Non-Linear Model) : 0.9977

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6419 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9040 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8280

Biowin6 (MITI Non-Linear Model): 0.1365

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1205

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): 3.69E-017 Pa (2.77E-019 mm Hg)

Log Koa (Koawin est ): 31.384

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

Mackay model : 8.12E+010

Octanol/air (Koa) model: 5.94E+018

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 = 286.4990 E-12 cm3/molecule-sec

Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.880 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 : 382.3 L/kg (MCI method)

Log Koc: 2.582 (MCI method)

Koc : 13.5 L/kg (Kow method)

Log Koc: 1.130 (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) = -4.0763 days (HL = 8.389e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.032 (BCF = 0.9282)

Log BAF Arnot-Gobas method (upper trophic) = -0.032 (BAF = 0.9282)

log Kow used: 0.26 (estimated)

Volatilization from Water:

Henry LC: 1.84E-033 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.96E+029 hours (2.9E+028 days)

Half-Life from Model Lake : 7.592E+030 hours (3.164E+029 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 1.17e-013 0.668 1000

Water 13 900 1000

Soil 86.8 1.8e+003 1000

Sediment 0.276 8.1e+003 0

Persistence Time: 1.77e+003 hr

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