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CAS Num: 000120-11-6

SMILES : O(c(c(OC)cc(c1)C=CC)c1)Cc(cccc2)c2

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

MOL FOR: C17 H18 O2

MOL WT : 254.33

------------------------------ 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) = 4.66

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

Boiling Pt (deg C): 356.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 109.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.37E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00182 (Modified Grain method)

Subcooled liquid VP: 9.33E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0124 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.344

log Kow used: 4.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.19727 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.22E-006 atm-m3/mole (1.24E-001 Pa-m3/mole)

Group Method: 2.34E-005 atm-m3/mole (2.37E+000 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: 1.956E-006 atm-m3/mole (1.982E-001 Pa-m3/mole)

VP: 1.37E-005 mm Hg (source: MPBPVP)

WS: 2.34 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.66 (KowWin est)

Log Kaw used: -4.302 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.962

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0184

Biowin2 (Non-Linear Model) : 0.9966

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5429 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6399 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3692

Biowin6 (MITI Non-Linear Model): 0.2246

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3333

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): 0.0124 Pa (9.33E-005 mm Hg)

Log Koa (Koawin est ): 8.962

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

Mackay model : 0.000241

Octanol/air (Koa) model: 0.000225

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00864

Mackay model : 0.0189

Octanol/air (Koa) model: 0.0177

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 85.3961 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 92.9961 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.503 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.380 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):

0.0138 (Junge-Pankow, Mackay avg)

0.0177 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.275E+004 L/kg (MCI method)

Log Koc: 4.105 (MCI method)

Koc : 4116 L/kg (Kow method)

Log Koc: 3.615 (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 = 2.742 (BCF = 551.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1280 days (HL = 1.343 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.700 (BCF = 501.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.702 (BAF = 503.5)

log Kow used: 4.66 (estimated)

Volatilization from Water:

Henry LC: 2.34E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 41.53 hours (1.73 days)

Half-Life from Model Lake : 586.8 hours (24.45 days)

Removal In Wastewater Treatment:

Total removal: 64.34 percent

Total biodegradation: 0.58 percent

Total sludge adsorption: 63.34 percent

Total to Air: 0.42 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0778 1.72 1000

Water 14.2 900 1000

Soil 75.3 1.8e+003 1000

Sediment 10.4 8.1e+003 0

Persistence Time: 1.15e+003 hr

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