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CAS Num: 004194-00-7

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

CHEM : Phenol, 2-methoxy-4-(1-propenyl)-, benzoate

MOL FOR: C17 H16 O3

MOL WT : 268.31

------------------------------ 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) = 4.44

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

Boiling Pt (deg C): 370.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 116.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.29E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000705 (Modified Grain method)

Subcooled liquid VP: 4.29E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00572 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.015

log Kow used: 4.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.28 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.10E-007 atm-m3/mole (6.18E-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: 6.194E-007 atm-m3/mole (6.276E-002 Pa-m3/mole)

VP: 5.29E-006 mm Hg (source: MPBPVP)

WS: 3.02 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.44 (KowWin est)

Log Kaw used: -4.603 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.043

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0540

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7103 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7716 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5318

Biowin6 (MITI Non-Linear Model): 0.4027

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3345

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): 0.00572 Pa (4.29E-005 mm Hg)

Log Koa (Koawin est ): 9.043

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

Mackay model : 0.000524

Octanol/air (Koa) model: 0.000271

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0186

Mackay model : 0.0403

Octanol/air (Koa) model: 0.0212

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 73.9928 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 81.5928 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.735 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.573 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):

0.0294 (Junge-Pankow, Mackay avg)

0.0212 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5030 L/kg (MCI method)

Log Koc: 3.702 (MCI method)

Koc : 2351 L/kg (Kow method)

Log Koc: 3.371 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 4.322E-001 L/mol-sec

Kb Half-Life at pH 8: 18.560 days

Kb Half-Life at pH 7: 185.602 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.597 (BCF = 395.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3301 days (HL = 0.4677 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.268 (BCF = 185.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.269 (BAF = 185.6)

log Kow used: 4.44 (estimated)

Volatilization from Water:

Henry LC: 6.1E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1574 hours (65.58 days)

Half-Life from Model Lake : 1.731E+004 hours (721.1 days)

Removal In Wastewater Treatment:

Total removal: 52.85 percent

Total biodegradation: 0.50 percent

Total sludge adsorption: 52.33 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0779 1.86 1000

Water 16.7 900 1000

Soil 78.3 1.8e+003 1000

Sediment 4.86 8.1e+003 0

Persistence Time: 1.11e+003 hr

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