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CAS Num: 115422-59-8

SMILES : COc1cc(ccc1OCCCC)C=CC

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

MOL FOR: C14 H20 O2

MOL WT : 220.31

------------------------------ 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) = 4.43

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

Boiling Pt (deg C): 302.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000753 (Modified Grain method)

VP (Pa, 25 deg C) : 0.1 (Modified Grain method)

Subcooled liquid VP: 0.00174 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 5.695

log Kow used: 4.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.1394 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.55E-005 atm-m3/mole (3.59E+000 Pa-m3/mole)

Group Method: 4.88E-003 atm-m3/mole (4.95E+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: 3.833E-005 atm-m3/mole (3.884E+000 Pa-m3/mole)

VP: 0.000753 mm Hg (source: MPBPVP)

WS: 5.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.43 (KowWin est)

Log Kaw used: -2.838 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.268

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0149

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8944 (weeks )

Biowin4 (Primary Survey Model) : 3.9532 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6337

Biowin6 (MITI Non-Linear Model): 0.6399

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2803

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): 0.232 Pa (0.00174 mm Hg)

Log Koa (Koawin est ): 7.268

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

Mackay model : 1.29E-005

Octanol/air (Koa) model: 4.55E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000467

Mackay model : 0.00103

Octanol/air (Koa) model: 0.000364

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 87.1984 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 94.7984 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.472 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.354 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):

0.00075 (Junge-Pankow, Mackay avg)

0.000364 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2062 L/kg (MCI method)

Log Koc: 3.314 (MCI method)

Koc : 3071 L/kg (Kow method)

Log Koc: 3.487 (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 = 2.587 (BCF = 386.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5305 days (HL = 3.393 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.967 (BCF = 927.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.974 (BAF = 941.7)

log Kow used: 4.43 (estimated)

Volatilization from Water:

Henry LC: 0.00488 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.693 hours

Half-Life from Model Lake : 142.9 hours (5.955 days)

Removal In Wastewater Treatment:

Total removal: 78.38 percent

Total biodegradation: 0.28 percent

Total sludge adsorption: 40.34 percent

Total to Air: 37.76 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.445 1.7 1000

Water 20.2 360 1000

Soil 78 720 1000

Sediment 1.36 3.24e+003 0

Persistence Time: 312 hr

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