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CAS Num: 009000-50-4

SMILES : Oc1c(C)c(O)c(C(=O)(C))c(O2)c1C3(C)C2=CC(=O)(C(C(=O)(C))C3(=O))

CHEM : Oils, oakmoss-resinoid

MOL FOR: C18 H16 O7

MOL WT : 344.32

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.78

Log Kow (Exper. database match) = 2.88

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 520.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 222.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.87E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 2.49E-010 (Modified Grain method)

MP (exp database): 204 deg C

Subcooled liquid VP: 1.46E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.95E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 88.46

log Kow used: 2.88 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.9651e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Benzyl Ketones

Phenols, Poly

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

Bond Method : 2.82E-021 atm-m3/mole (2.86E-016 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: 9.577E-015 atm-m3/mole (9.704E-010 Pa-m3/mole)

VP: 1.87E-012 mm Hg (source: MPBPVP)

WS: 88.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.88 (exp database)

Log Kaw used: -18.938 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.818

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8452

Biowin2 (Non-Linear Model) : 0.3158

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1160 (months )

Biowin4 (Primary Survey Model) : 3.1966 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6114

Biowin6 (MITI Non-Linear Model): 0.2464

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3708

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): 1.95E-008 Pa (1.46E-010 mm Hg)

Log Koa (Koawin est ): 21.818

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

Mackay model : 154

Octanol/air (Koa) model: 1.61E+009

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 = 280.1788 E-12 cm3/molecule-sec

Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.486 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec

Half-Life = 1.310 Days (at 7E11 mol/cm3)

Half-Life = 31.433 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 : 5.995E+004 L/kg (MCI method)

Log Koc: 4.778 (MCI method)

Koc : 6420 L/kg (Kow method)

Log Koc: 3.808 (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 v3.00):

Log BCF from regression-based method = 0.760 (BCF = 5.756 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.5610 days (HL = 0.002748 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.628 (BCF = 4.243)

Log BAF Arnot-Gobas method (upper trophic) = 0.628 (BAF = 4.243)

log Kow used: 2.88 (expkow database)

Volatilization from Water:

Henry LC: 2.82E-021 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.853E+017 hours (1.605E+016 days)

Half-Life from Model Lake : 4.203E+018 hours (1.751E+017 days)

Removal In Wastewater Treatment:

Total removal: 4.79 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 4.67 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 5.59e-011 0.89 1000

Water 5.47 1.44e+003 1000

Soil 70.6 2.88e+003 1000

Sediment 24 1.3e+004 0

Persistence Time: 3.73e+003 hr

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