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CAS Number: 57103-57-8

SMILES : CC1(C=Cc2c(O1)ccc3c2OCC4(C3Oc5c4ccc(c5)O)O)C


MOL FOR: C20 H18 O5

MOL WT : 338.36

------------------------------ 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) = 3.38

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

Boiling Pt (deg C): 471.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 199.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.91E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.55E-009 (Modified Grain method)

Subcooled liquid VP: 1.33E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.77E-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): 117.1

log Kow used: 3.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.726 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Vinyl/Allyl Ethers

Benzyl Alcohols

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

Bond Method : 3.46E-017 atm-m3/mole (3.50E-012 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: 7.262E-014 atm-m3/mole (7.358E-009 Pa-m3/mole)

VP: 1.91E-011 mm Hg (source: MPBPVP)

WS: 117 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.38 (KowWin est)

Log Kaw used: -14.849 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.229

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7301

Biowin2 (Non-Linear Model) : 0.9177

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9092 (months )

Biowin4 (Primary Survey Model) : 3.3237 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5549

Biowin6 (MITI Non-Linear Model): 0.3116

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0879

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): 1.77E-007 Pa (1.33E-009 mm Hg)

Log Koa (Koawin est ): 18.229

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

Mackay model : 16.9

Octanol/air (Koa) model: 4.16E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 308.0624 E-12 cm3/molecule-sec

Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.999 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):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.038E+004 L/kg (MCI method)

Log Koc: 4.016 (MCI method)

Koc : 459.1 L/kg (Kow method)

Log Koc: 2.662 (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 = 1.895 (BCF = 78.48 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9323 days (HL = 0.01169 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.810 (BCF = 6.459)

Log BAF Arnot-Gobas method (upper trophic) = 0.810 (BAF = 6.459)

log Kow used: 3.38 (estimated)

Volatilization from Water:

Henry LC: 3.46E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.113E+013 hours (1.297E+012 days)

Half-Life from Model Lake : 3.396E+014 hours (1.415E+013 days)

Removal In Wastewater Treatment:

Total removal: 10.58 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 10.41 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 1.37e-007 0.783 1000

Water 7.87 1.44e+003 1000

Soil 85.9 2.88e+003 1000

Sediment 6.21 1.3e+004 0

Persistence Time: 3.05e+003 hr

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