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CAS Number: 36884-75-0

SMILES : c1ccc(cc1)C=CCCC=O

CHEM :

MOL FOR: C11 H12 O1

MOL WT : 160.22

------------------------------ 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) = 2.80

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

Boiling Pt (deg C): 262.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0141 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.88 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 277.3

log Kow used: 2.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 344.9 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 5.30E-006 atm-m3/mole (5.37E-001 Pa-m3/mole)

Group Method: 9.30E-007 atm-m3/mole (9.42E-002 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: 1.072E-005 atm-m3/mole (1.086E+000 Pa-m3/mole)

VP: 0.0141 mm Hg (source: MPBPVP)

WS: 277 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.80 (KowWin est)

Log Kaw used: -3.664 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.464

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0840

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8894 (weeks )

Biowin4 (Primary Survey Model) : 3.8181 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7992

Biowin6 (MITI Non-Linear Model): 0.8967

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6046

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): 1.89 Pa (0.0142 mm Hg)

Log Koa (Koawin est ): 6.464

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

Mackay model : 1.58E-006

Octanol/air (Koa) model: 7.14E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.72E-005

Mackay model : 0.000127

Octanol/air (Koa) model: 5.72E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 83.4973 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 91.0973 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.537 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.409 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]

Fraction sorbed to airborne particulates (phi):

9.2E-005 (Junge-Pankow, Mackay avg)

5.72E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 122.3 L/kg (MCI method)

Log Koc: 2.087 (MCI method)

Koc : 175.6 L/kg (Kow method)

Log Koc: 2.245 (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 = 1.515 (BCF = 32.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2938 days (HL = 0.5084 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.703 (BCF = 50.48)

Log BAF Arnot-Gobas method (upper trophic) = 1.703 (BAF = 50.48)

log Kow used: 2.80 (estimated)

Volatilization from Water:

Henry LC: 9.3E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 798.2 hours (33.26 days)

Half-Life from Model Lake : 8813 hours (367.2 days)

Removal In Wastewater Treatment:

Total removal: 4.36 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.19 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.187 1.74 1000

Water 27.7 360 1000

Soil 72 720 1000

Sediment 0.185 3.24e+003 0

Persistence Time: 442 hr

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