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CAS Number: 1641-17-4

SMILES : COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1


MOL FOR: C15 H14 O3

MOL WT : 242.28

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 4.07

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

Boiling Pt (deg C): 375.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 140.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.36E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.14E-005 (Modified Grain method)

Subcooled liquid VP: 7.92E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00106 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 33.03

log Kow used: 4.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 726.76 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.66E-008 atm-m3/mole (1.68E-003 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: 5.173E-009 atm-m3/mole (5.242E-004 Pa-m3/mole)

VP: 5.36E-007 mm Hg (source: MPBPVP)

WS: 33 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.07 (KowWin est)

Log Kaw used: -6.168 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.238

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9414

Biowin2 (Non-Linear Model) : 0.9453

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5647 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5243 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4680

Biowin6 (MITI Non-Linear Model): 0.3415

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4164

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): 0.00106 Pa (7.92E-006 mm Hg)

Log Koa (Koawin est ): 10.238

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

Mackay model : 0.00284

Octanol/air (Koa) model: 0.00425

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0931

Mackay model : 0.185

Octanol/air (Koa) model: 0.254

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 201.1056 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.638 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.139 (Junge-Pankow, Mackay avg)

0.254 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1532 L/kg (MCI method)

Log Koc: 3.185 (MCI method)

Koc : 3933 L/kg (Kow method)

Log Koc: 3.595 (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 = 1.769 (BCF = 58.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2838 days (HL = 0.5202 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.272 (BCF = 187.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.273 (BAF = 187.3)

log Kow used: 4.07 (estimated)

Volatilization from Water:

Henry LC: 1.66E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.49E+004 hours (2288 days)

Half-Life from Model Lake : 5.99E+005 hours (2.496E+004 days)

Removal In Wastewater Treatment:

Total removal: 33.36 percent

Total biodegradation: 0.35 percent

Total sludge adsorption: 33.01 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 0.0397 1.28 1000

Water 16 900 1000

Soil 82.5 1.8e+003 1000

Sediment 1.38 8.1e+003 0

Persistence Time: 1.22e+003 hr

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