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CAS Number: 68411-38-1

SMILES : COc1cc(ccc1OCC(CC)C)C=CC

CHEM : Benzene, 2-methoxy-1-(pentyloxy)-4-(1-propenyl)-, branched

MOL FOR: C15 H22 O2

MOL WT : 234.34

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 4.84

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

Boiling Pt (deg C): 307.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000558 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0744 (Modified Grain method)

Subcooled liquid VP: 0.00129 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.107

log Kow used: 4.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.5898 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.71E-005 atm-m3/mole (4.77E+000 Pa-m3/mole)

Group Method: 8.29E-003 atm-m3/mole (8.40E+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: 8.166E-005 atm-m3/mole (8.274E+000 Pa-m3/mole)

VP: 0.000558 mm Hg (source: MPBPVP)

WS: 2.11 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.84 (KowWin est)

Log Kaw used: -2.715 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.555

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8998

Biowin2 (Non-Linear Model) : 0.9849

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5651 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6639 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4923

Biowin6 (MITI Non-Linear Model): 0.4159

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3266

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): 0.172 Pa (0.00129 mm Hg)

Log Koa (Koawin est ): 7.555

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

Mackay model : 1.74E-005

Octanol/air (Koa) model: 8.81E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00063

Mackay model : 0.00139

Octanol/air (Koa) model: 0.000704

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 91.6965 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 99.2965 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.400 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.293 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):

0.00101 (Junge-Pankow, Mackay avg)

0.000704 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3308 L/kg (MCI method)

Log Koc: 3.520 (MCI method)

Koc : 5177 L/kg (Kow method)

Log Koc: 3.714 (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 = 2.863 (BCF = 728.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6185 days (HL = 4.154 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.132 (BCF = 1354)

Log BAF Arnot-Gobas method (upper trophic) = 3.156 (BAF = 1431)

log Kow used: 4.84 (estimated)

Volatilization from Water:

Henry LC: 0.00829 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.67 hours

Half-Life from Model Lake : 146.6 hours (6.107 days)

Removal In Wastewater Treatment:

Total removal: 87.87 percent

Total biodegradation: 0.35 percent

Total sludge adsorption: 55.74 percent

Total to Air: 31.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.321 1.65 1000

Water 15.7 900 1000

Soil 81 1.8e+003 1000

Sediment 2.97 8.1e+003 0

Persistence Time: 507 hr

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