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CAS Number: 201996-40-9

SMILES : CC(=CC=CC(=O))C=CC=C(C)C=CC(=O)OC

CHEM :

MOL FOR: C15 H18 O3

MOL WT : 246.31

------------------------------ 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) = 3.81

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

Boiling Pt (deg C): 343.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000176 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0235 (Modified Grain method)

Subcooled liquid VP: 0.000189 mm Hg (25 deg C, Mod-Grain method)

: 0.0251 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 13.71

log Kow used: 3.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 516.3 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Aldehydes

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

Bond Method : 3.35E-007 atm-m3/mole (3.39E-002 Pa-m3/mole)

Group Method: 1.54E-010 atm-m3/mole (1.56E-005 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: 4.160E-006 atm-m3/mole (4.216E-001 Pa-m3/mole)

VP: 0.000176 mm Hg (source: MPBPVP)

WS: 13.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.81 (KowWin est)

Log Kaw used: -4.863 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.673

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0891

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8174 (weeks )

Biowin4 (Primary Survey Model) : 3.9180 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7852

Biowin6 (MITI Non-Linear Model): 0.7091

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3036

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0252 Pa (0.000189 mm Hg)

Log Koa (Koawin est ): 8.673

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

Mackay model : 0.000119

Octanol/air (Koa) model: 0.000116

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00428

Mackay model : 0.00943

Octanol/air (Koa) model: 0.00916

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 227.4672 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 229.6636 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 10.544000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 10.558000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.608 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.605 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.00686 (Junge-Pankow, Mackay avg)

0.00916 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 151.1 L/kg (MCI method)

Log Koc: 2.179 (MCI method)

Koc : 546.6 L/kg (Kow method)

Log Koc: 2.738 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec

Kb Half-Life at pH 8: 2.348 years

Kb Half-Life at pH 7: 23.480 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.184 (BCF = 152.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0156 days (HL = 1.037 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.426 (BCF = 267)

Log BAF Arnot-Gobas method (upper trophic) = 2.427 (BAF = 267.1)

log Kow used: 3.81 (estimated)

Volatilization from Water:

Henry LC: 1.54E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.967E+006 hours (2.486E+005 days)

Half-Life from Model Lake : 6.509E+007 hours (2.712E+006 days)

Removal In Wastewater Treatment:

Total removal: 22.20 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 21.94 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 0.0027 0.788 1000

Water 18.6 360 1000

Soil 81.2 720 1000

Sediment 0.144 3.24e+003 0

Persistence Time: 740 hr

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