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CAS Number: 83247-38-5

SMILES : Cc1c(cc(c(c1O)C(=O)CCc2ccccc2)O)OC

CHEM :

MOL FOR: C17 H18 O4

MOL WT : 286.33

------------------------------ 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) = 5.09

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

Boiling Pt (deg C): 433.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 181.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.19E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.59E-007 (Modified Grain method)

Subcooled liquid VP: 5.06E-008 mm Hg (25 deg C, Mod-Grain method)

: 6.75E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.499

log Kow used: 5.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 360.29 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.18E-009 atm-m3/mole (1.19E-004 Pa-m3/mole)

Group Method: 4.25E-015 atm-m3/mole (4.31E-010 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.794E-010 atm-m3/mole (1.818E-005 Pa-m3/mole)

VP: 1.19E-009 mm Hg (source: MPBPVP)

WS: 2.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.09 (KowWin est)

Log Kaw used: -7.317 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.407

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2190

Biowin2 (Non-Linear Model) : 0.9960

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4709 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4367 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3866

Biowin6 (MITI Non-Linear Model): 0.2218

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1179

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): 6.75E-006 Pa (5.06E-008 mm Hg)

Log Koa (Koawin est ): 12.407

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

Mackay model : 0.445

Octanol/air (Koa) model: 0.627

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.941

Mackay model : 0.973

Octanol/air (Koa) model: 0.98

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 205.7498 E-12 cm3/molecule-sec

Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.624 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.957 (Junge-Pankow, Mackay avg)

0.98 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6804 L/kg (MCI method)

Log Koc: 3.833 (MCI method)

Koc : 2.117E+004 L/kg (Kow method)

Log Koc: 4.326 (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 = 2.443 (BCF = 277.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5592 days (HL = 0.02759 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.094 (BCF = 12.43)

Log BAF Arnot-Gobas method (upper trophic) = 1.094 (BAF = 12.43)

log Kow used: 5.09 (estimated)

Volatilization from Water:

Henry LC: 1.18E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.396E+005 hours (3.498E+004 days)

Half-Life from Model Lake : 9.159E+006 hours (3.816E+005 days)

Removal In Wastewater Treatment:

Total removal: 80.36 percent

Total biodegradation: 0.70 percent

Total sludge adsorption: 79.67 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 0.0385 1.25 1000

Water 14.9 900 1000

Soil 79.2 1.8e+003 1000

Sediment 5.85 8.1e+003 0

Persistence Time: 1.26e+003 hr

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