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CAS Num: 071607-53-9

SMILES : Oc1c(C(=O)OCC=Cc2ccccc2)cccc1

CHEM :

MOL FOR: C16 H14 O3

MOL WT : 254.29

------------------------------ 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) = 5.08

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

Boiling Pt (deg C): 381.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 131.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.55E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 6.06E-005 (Modified Grain method)

Subcooled liquid VP: 5.32E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000709 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.917

log Kow used: 5.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.8672 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

Salicylates

Vinyl/Allyl Esters

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

Bond Method : 2.67E-007 atm-m3/mole (2.71E-002 Pa-m3/mole)

Group Method: 5.35E-011 atm-m3/mole (5.42E-006 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: 3.887E-008 atm-m3/mole (3.938E-003 Pa-m3/mole)

VP: 4.55E-007 mm Hg (source: MPBPVP)

WS: 3.92 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.08 (KowWin est)

Log Kaw used: -4.962 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.042

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0446

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8558 (weeks )

Biowin4 (Primary Survey Model) : 3.7544 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4994

Biowin6 (MITI Non-Linear Model): 0.4224

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3269

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): 0.000709 Pa (5.32E-006 mm Hg)

Log Koa (Koawin est ): 10.042

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

Mackay model : 0.00423

Octanol/air (Koa) model: 0.0027

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.133

Mackay model : 0.253

Octanol/air (Koa) model: 0.178

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 70.6411 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 78.2411 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.817 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.193 (Junge-Pankow, Mackay avg)

0.178 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.094E+004 L/kg (MCI method)

Log Koc: 4.039 (MCI method)

Koc : 6859 L/kg (Kow method)

Log Koc: 3.836 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec

Kb Half-Life at pH 8: 74.060 days

Kb Half-Life at pH 7: 2.028 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.018 (BCF = 1042 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7009 days (HL = 0.1991 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.920 (BCF = 83.14)

Log BAF Arnot-Gobas method (upper trophic) = 1.920 (BAF = 83.17)

log Kow used: 5.08 (estimated)

Volatilization from Water:

Henry LC: 2.67E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3498 hours (145.8 days)

Half-Life from Model Lake : 3.83E+004 hours (1596 days)

Removal In Wastewater Treatment:

Total removal: 80.09 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 79.39 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 0.171 1.91 1000

Water 22.1 360 1000

Soil 70.6 720 1000

Sediment 7.15 3.24e+003 0

Persistence Time: 505 hr

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