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CAS Number: 195259-91-7

SMILES : Cc1c(cc2C=CC(=O)Oc2c1)C=COC

CHEM :

MOL FOR: C13 H12 O3

MOL WT : 216.24

------------------------------ 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) = 2.12

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

Boiling Pt (deg C): 360.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 104.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.25E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00167 (Modified Grain method)

Subcooled liquid VP: 7.56E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0101 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 559.7

log Kow used: 2.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 317.69 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ethers

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

Bond Method : 3.65E-007 atm-m3/mole (3.70E-002 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: 6.354E-009 atm-m3/mole (6.439E-004 Pa-m3/mole)

VP: 1.25E-005 mm Hg (source: MPBPVP)

WS: 560 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.12 (KowWin est)

Log Kaw used: -4.826 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.946

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5261

Biowin2 (Non-Linear Model) : 0.7623

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7780 (weeks )

Biowin4 (Primary Survey Model) : 3.6864 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4971

Biowin6 (MITI Non-Linear Model): 0.3325

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1856

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): 0.0101 Pa (7.56E-005 mm Hg)

Log Koa (Koawin est ): 6.946

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

Mackay model : 0.000298

Octanol/air (Koa) model: 2.17E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0106

Mackay model : 0.0233

Octanol/air (Koa) model: 0.000173

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 90.2058 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 100.0858 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.423 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.282 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.350000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 3.742 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.0169 (Junge-Pankow, Mackay avg)

0.000173 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 279.7 L/kg (MCI method)

Log Koc: 2.447 (MCI method)

Koc : 87.41 L/kg (Kow method)

Log Koc: 1.942 (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 = 1.064 (BCF = 11.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8904 days (HL = 0.1287 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.024 (BCF = 10.58)

Log BAF Arnot-Gobas method (upper trophic) = 1.024 (BAF = 10.58)

log Kow used: 2.12 (estimated)

Volatilization from Water:

Henry LC: 3.65E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2360 hours (98.35 days)

Half-Life from Model Lake : 2.587E+004 hours (1078 days)

Removal In Wastewater Treatment:

Total removal: 2.39 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.27 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.165 1.62 1000

Water 25.8 360 1000

Soil 73.7 720 1000

Sediment 0.319 3.24e+003 0

Persistence Time: 457 hr

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