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CAS Number: 194144-02-0

SMILES : CC1(C=Cc2c(O1)cc(cc2O)C=Cc3c(cc(cc3)O)O)C

CHEM :

MOL FOR: C19 H18 O4

MOL WT : 310.35

------------------------------ 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) = 4.75

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

Boiling Pt (deg C): 473.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 200.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.04E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 6.72E-009 (Modified Grain method)

Subcooled liquid VP: 3.54E-009 mm Hg (25 deg C, Mod-Grain method)

: 4.72E-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): 3.588

log Kow used: 4.75 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.6635 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 : 3.88E-018 atm-m3/mole (3.93E-013 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: 5.736E-012 atm-m3/mole (5.812E-007 Pa-m3/mole)

VP: 5.04E-011 mm Hg (source: MPBPVP)

WS: 3.59 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.75 (KowWin est)

Log Kaw used: -15.800 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.550

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8952

Biowin2 (Non-Linear Model) : 0.8644

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4122 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4427 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3110

Biowin6 (MITI Non-Linear Model): 0.0763

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0084

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): 4.72E-007 Pa (3.54E-009 mm Hg)

Log Koa (Koawin est ): 20.550

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

Mackay model : 6.36

Octanol/air (Koa) model: 8.71E+007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.996

Mackay model : 0.998

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 314.1720 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 321.7720 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 24.512 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 23.933 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 14.699999 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec [Trans-]

Half-Life = 112.261 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 60.448 Min (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.997 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.909E+005 L/kg (MCI method)

Log Koc: 5.281 (MCI method)

Koc : 1.285E+004 L/kg (Kow method)

Log Koc: 4.109 (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 = 2.799 (BCF = 629.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8006 days (HL = 0.1583 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.825 (BCF = 66.84)

Log BAF Arnot-Gobas method (upper trophic) = 1.825 (BAF = 66.84)

log Kow used: 4.75 (estimated)

Volatilization from Water:

Henry LC: 3.88E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.658E+014 hours (1.108E+013 days)

Half-Life from Model Lake : 2.9E+015 hours (1.208E+014 days)

Removal In Wastewater Treatment:

Total removal: 68.23 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 67.62 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 5.91e-009 0.569 1000

Water 4.56 900 1000

Soil 55.2 1.8e+003 1000

Sediment 40.3 8.1e+003 0

Persistence Time: 2.98e+003 hr

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