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CAS Num: 000939-21-9

SMILES : O=CCC(c1ccccc1)C=C

CHEM :

MOL FOR: C11 H12 O1

MOL WT : 160.22

------------------------------ 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) = 2.81

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

Boiling Pt (deg C): 245.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0352 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.7 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 274.5

log Kow used: 2.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 270.35 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 9.55E-006 atm-m3/mole (9.67E-001 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: 2.703E-005 atm-m3/mole (2.739E+000 Pa-m3/mole)

VP: 0.0352 mm Hg (source: MPBPVP)

WS: 275 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.81 (KowWin est)

Log Kaw used: -3.408 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.218

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1387

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8146 (weeks )

Biowin4 (Primary Survey Model) : 3.7496 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7462

Biowin6 (MITI Non-Linear Model): 0.8831

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4237

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): 4.55 Pa (0.0341 mm Hg)

Log Koa (Koawin est ): 6.218

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

Mackay model : 6.6E-007

Octanol/air (Koa) model: 4.06E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.38E-005

Mackay model : 5.28E-005

Octanol/air (Koa) model: 3.24E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 60.1135 E-12 cm3/molecule-sec

Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.135 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

3.83E-005 (Junge-Pankow, Mackay avg)

3.24E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 115 L/kg (MCI method)

Log Koc: 2.061 (MCI method)

Koc : 177.9 L/kg (Kow method)

Log Koc: 2.250 (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 v3.00):

Log BCF from regression-based method = 1.518 (BCF = 32.96 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5024 days (HL = 0.3145 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.642 (BCF = 43.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.642 (BAF = 43.88)

log Kow used: 2.81 (estimated)

Volatilization from Water:

Henry LC: 9.55E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 78.89 hours (3.287 days)

Half-Life from Model Lake : 966.8 hours (40.28 days)

Removal In Wastewater Treatment:

Total removal: 4.87 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.24 percent

Total to Air: 0.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.402 3.6 1000

Water 27.5 360 1000

Soil 71.9 720 1000

Sediment 0.177 3.24e+003 0

Persistence Time: 433 hr

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