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CAS Number: 5980-07-4

SMILES : O=CC(C)(C)Cc2c(OC)ccc1c2OC(=O)C=C1

CHEM :

MOL FOR: C15 H16 O4

MOL WT : 260.29

------------------------------ 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) = 2.50

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

Boiling Pt (deg C): 397.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 140.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.44E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 8.59E-005 (Modified Grain method)

Subcooled liquid VP: 9.49E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00127 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 150.5

log Kow used: 2.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 80.492 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Aldehydes (Mono)

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

Bond Method : 9.78E-010 atm-m3/mole (9.91E-005 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: 1.466E-009 atm-m3/mole (1.485E-004 Pa-m3/mole)

VP: 6.44E-007 mm Hg (source: MPBPVP)

WS: 151 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.50 (KowWin est)

Log Kaw used: -7.398 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.898

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0851

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4414 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7529 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9301

Biowin6 (MITI Non-Linear Model): 0.8960

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2759

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): 0.00127 Pa (9.49E-006 mm Hg)

Log Koa (Koawin est ): 9.898

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

Mackay model : 0.00237

Octanol/air (Koa) model: 0.00194

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0789

Mackay model : 0.159

Octanol/air (Koa) model: 0.134

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 62.9756 E-12 cm3/molecule-sec

Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.038 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Fraction sorbed to airborne particulates (phi):

0.119 (Junge-Pankow, Mackay avg)

0.134 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 49.24 L/kg (MCI method)

Log Koc: 1.692 (MCI method)

Koc : 117.2 L/kg (Kow method)

Log Koc: 2.069 (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 = 1.320 (BCF = 20.88 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9394 days (HL = 0.115 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.273 (BCF = 18.77)

Log BAF Arnot-Gobas method (upper trophic) = 1.273 (BAF = 18.77)

log Kow used: 2.50 (estimated)

Volatilization from Water:

Henry LC: 9.78E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.658E+005 hours (4.024E+004 days)

Half-Life from Model Lake : 1.054E+007 hours (4.39E+005 days)

Removal In Wastewater Treatment:

Total removal: 3.10 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.99 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 0.00948 3.11 1000

Water 22 900 1000

Soil 77.8 1.8e+003 1000

Sediment 0.0938 8.1e+003 0

Persistence Time: 1.4e+003 hr

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