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CAS Number: 59870-68-7

SMILES : CC1(C=Cc2c(ccc3c2OCC(C3)c4ccc(cc4O)O)O1)C

CHEM :

MOL FOR: C20 H20 O4

MOL WT : 324.38

------------------------------ 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) = 5.34

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

Boiling Pt (deg C): 464.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 195.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.38E-008 (Modified Grain method)

Subcooled liquid VP: 6.47E-009 mm Hg (25 deg C, Mod-Grain method)

: 8.63E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.9288

log Kow used: 5.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5193 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 5.01E-015 atm-m3/mole (5.07E-010 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: 4.733E-011 atm-m3/mole (4.796E-006 Pa-m3/mole)

VP: 1.03E-010 mm Hg (source: MPBPVP)

WS: 0.929 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.34 (KowWin est)

Log Kaw used: -12.689 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.029

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0140

Biowin2 (Non-Linear Model) : 0.9844

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1170 (months )

Biowin4 (Primary Survey Model) : 3.3229 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3422

Biowin6 (MITI Non-Linear Model): 0.1485

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0872

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): 8.63E-007 Pa (6.47E-009 mm Hg)

Log Koa (Koawin est ): 18.029

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

Mackay model : 3.48

Octanol/air (Koa) model: 2.62E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.992

Mackay model : 0.996

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 274.1403 E-12 cm3/molecule-sec

Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.092 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.994 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.013E+005 L/kg (MCI method)

Log Koc: 5.006 (MCI method)

Koc : 2.11E+004 L/kg (Kow method)

Log Koc: 4.324 (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 = 3.188 (BCF = 1542 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7965 days (HL = 0.1598 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.819 (BCF = 65.86)

Log BAF Arnot-Gobas method (upper trophic) = 1.819 (BAF = 65.88)

log Kow used: 5.34 (estimated)

Volatilization from Water:

Henry LC: 5.01E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.105E+011 hours (8.77E+009 days)

Half-Life from Model Lake : 2.296E+012 hours (9.567E+010 days)

Removal In Wastewater Treatment:

Total removal: 85.90 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 85.17 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 3e-006 0.874 1000

Water 4.5 1.44e+003 1000

Soil 64.2 2.88e+003 1000

Sediment 31.3 1.3e+004 0

Persistence Time: 4.1e+003 hr

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