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CAS Number: 81677-78-3

SMILES : CCCC=Cc1ccco1

CHEM :

MOL FOR: C9 H12 O1

MOL WT : 136.20

------------------------------ 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) = 3.66

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

Boiling Pt (deg C): 181.97 (Adapted Stein & Brown method)

Melting Pt (deg C): -19.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.877 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 117 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 65.09

log Kow used: 3.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 119.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.62E-003 atm-m3/mole (7.72E+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: 2.415E-003 atm-m3/mole (2.447E+002 Pa-m3/mole)

VP: 0.877 mm Hg (source: MPBPVP)

WS: 65.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.66 (KowWin est)

Log Kaw used: -0.507 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.167

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7911

Biowin2 (Non-Linear Model) : 0.9487

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1965 (weeks )

Biowin4 (Primary Survey Model) : 3.9203 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4432

Biowin6 (MITI Non-Linear Model): 0.4725

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0574

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): 106 Pa (0.798 mm Hg)

Log Koa (Koawin est ): 4.167

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

Mackay model : 2.82E-008

Octanol/air (Koa) model: 3.61E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.02E-006

Mackay model : 2.26E-006

Octanol/air (Koa) model: 2.88E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 96.9412 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 104.5412 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.228 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]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.64E-006 (Junge-Pankow, Mackay avg)

2.88E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1482 L/kg (MCI method)

Log Koc: 3.171 (MCI method)

Koc : 1500 L/kg (Kow method)

Log Koc: 3.176 (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 = 2.081 (BCF = 120.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2057 days (HL = 1.606 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.449 (BCF = 281.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.449 (BAF = 281.3)

log Kow used: 3.66 (estimated)

Volatilization from Water:

Henry LC: 0.00762 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.281 hours

Half-Life from Model Lake : 111.8 hours (4.659 days)

Removal In Wastewater Treatment:

Total removal: 77.33 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 11.44 percent

Total to Air: 65.81 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.581 1.6 1000

Water 25.1 360 1000

Soil 73 720 1000

Sediment 1.26 3.24e+003 0

Persistence Time: 249 hr

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