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CAS Number: 14221-65-9

SMILES : COc1c(c2c(c(c1OC)OC)OC(=C(C2(=O))O)c3ccccc3)O


MOL FOR: C18 H16 O7

MOL WT : 344.32

------------------------------ 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) = 2.17

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

Boiling Pt (deg C): 516.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 220.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.72E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 6.29E-011 (Modified Grain method)

Subcooled liquid VP: 5.78E-011 mm Hg (25 deg C, Mod-Grain method)

: 7.7E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 93.19

log Kow used: 2.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15.143 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Vinyl/Allyl Alcohols

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

Bond Method : 1.21E-012 atm-m3/mole (1.23E-007 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: 2.295E-015 atm-m3/mole (2.325E-010 Pa-m3/mole)

VP: 4.72E-013 mm Hg (source: MPBPVP)

WS: 93.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.17 (KowWin est)

Log Kaw used: -10.306 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.476

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5207

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4217 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8113 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8541

Biowin6 (MITI Non-Linear Model): 0.7029

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8721

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): 7.71E-009 Pa (5.78E-011 mm Hg)

Log Koa (Koawin est ): 12.476

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

Mackay model : 389

Octanol/air (Koa) model: 0.735

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.983

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 241.2688 E-12 cm3/molecule-sec

Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.532 Hrs

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)

0.983 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 948.1 L/kg (MCI method)

Log Koc: 2.977 (MCI method)

Koc : 154.3 L/kg (Kow method)

Log Koc: 2.188 (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 = 0.517 (BCF = 3.285 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6376 days (HL = 0.02304 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.716 (BCF = 5.205)

Log BAF Arnot-Gobas method (upper trophic) = 0.716 (BAF = 5.205)

log Kow used: 2.17 (estimated)

Volatilization from Water:

Henry LC: 1.21E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.979E+008 hours (3.741E+007 days)

Half-Life from Model Lake : 9.795E+009 hours (4.081E+008 days)

Removal In Wastewater Treatment:

Total removal: 2.44 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.34 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 0.0281 0.757 1000

Water 17.2 900 1000

Soil 81.8 1.8e+003 1000

Sediment 0.906 8.1e+003 0

Persistence Time: 1.14e+003 hr

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