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CAS Num: 009000-64-0

SMILES : O=C(OCc2ccccc2)C=Cc1ccccc1

CHEM : Balsams, tolu

MOL FOR: C16 H14 O2

MOL WT : 238.29

------------------------------ 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) = 4.06

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

Boiling Pt (deg C): 346.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 87.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.86E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0132 (Modified Grain method)

MP (exp database): 39 deg C

BP (exp database): 350 deg C

VP (exp database): 1.00E-05 mm Hg (1.33E-003 Pa) at 25 deg C

Subcooled liquid VP: 1.38E-005 mm Hg (25 deg C, exp database VP )

: 0.00183 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 9.269

log Kow used: 4.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.1427 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.34E-007 atm-m3/mole (3.39E-002 Pa-m3/mole)

Group Method: 1.04E-008 atm-m3/mole (1.06E-003 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: 3.335E-006 atm-m3/mole (3.380E-001 Pa-m3/mole)

VP: 9.86E-005 mm Hg (source: MPBPVP)

WS: 9.27 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.06 (KowWin est)

Log Kaw used: -4.865 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.925

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0645

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8568 (weeks )

Biowin4 (Primary Survey Model) : 3.7427 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3858

Biowin6 (MITI Non-Linear Model): 0.3157

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3356

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): 0.00184 Pa (1.38E-005 mm Hg)

Log Koa (Koawin est ): 8.925

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

Mackay model : 0.00163

Octanol/air (Koa) model: 0.000207

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0556

Mackay model : 0.115

Octanol/air (Koa) model: 0.0163

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.9126 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 30.5726 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 4.598 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 4.198 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.0855 (Junge-Pankow, Mackay avg)

0.0163 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8182 L/kg (MCI method)

Log Koc: 3.913 (MCI method)

Koc : 1274 L/kg (Kow method)

Log Koc: 3.105 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.794E-002 L/mol-sec

Kb Half-Life at pH 8: 211.438 days

Kb Half-Life at pH 7: 5.789 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.349 (BCF = 223.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1963 days (HL = 0.06364 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.435 (BCF = 27.24)

Log BAF Arnot-Gobas method (upper trophic) = 1.435 (BAF = 27.24)

log Kow used: 4.06 (estimated)

Volatilization from Water:

Henry LC: 1.04E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.69E+004 hours (3621 days)

Half-Life from Model Lake : 9.482E+005 hours (3.951E+004 days)

Removal In Wastewater Treatment:

Total removal: 32.88 percent

Total biodegradation: 0.34 percent

Total sludge adsorption: 32.54 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.134 6.81 1000

Water 16.9 360 1000

Soil 78.8 720 1000

Sediment 4.16 3.24e+003 0

Persistence Time: 708 hr

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