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CAS Number: 84029-92-5

SMILES : CCOCCOc1ccc(cc1OC)C=CC

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

MOL FOR: C14 H20 O3

MOL WT : 236.31

------------------------------ 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) = 3.17

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

Boiling Pt (deg C): 316.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 79.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000242 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0323 (Modified Grain method)

Subcooled liquid VP: 0.000798 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 55.29

log Kow used: 3.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22.999 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.13E-007 atm-m3/mole (3.17E-002 Pa-m3/mole)

Group Method: 5.23E-006 atm-m3/mole (5.30E-001 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: 1.361E-006 atm-m3/mole (1.379E-001 Pa-m3/mole)

VP: 0.000242 mm Hg (source: MPBPVP)

WS: 55.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.17 (KowWin est)

Log Kaw used: -4.893 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.063

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5515

Biowin2 (Non-Linear Model) : 0.6727

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5520 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6513 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5876

Biowin6 (MITI Non-Linear Model): 0.5015

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3408

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): 0.106 Pa (0.000798 mm Hg)

Log Koa (Koawin est ): 8.063

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

Mackay model : 2.82E-005

Octanol/air (Koa) model: 2.84E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00102

Mackay model : 0.00225

Octanol/air (Koa) model: 0.00227

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 95.0426 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 102.6426 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.350 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.250 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):

0.00163 (Junge-Pankow, Mackay avg)

0.00227 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 505 L/kg (MCI method)

Log Koc: 2.703 (MCI method)

Koc : 500.9 L/kg (Kow method)

Log Koc: 2.700 (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 = 1.758 (BCF = 57.28 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0459 days (HL = 1.112 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.068 (BCF = 117)

Log BAF Arnot-Gobas method (upper trophic) = 2.068 (BAF = 117)

log Kow used: 3.17 (estimated)

Volatilization from Water:

Henry LC: 5.23E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 173.7 hours (7.236 days)

Half-Life from Model Lake : 2023 hours (84.31 days)

Removal In Wastewater Treatment:

Total removal: 7.69 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.27 percent

Total to Air: 0.28 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0783 1.62 1000

Water 19 900 1000

Soil 80.4 1.8e+003 1000

Sediment 0.53 8.1e+003 0

Persistence Time: 1.01e+003 hr

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