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CAS Num: 008046-19-3

SMILES : c1cccc(C=CC(=O)O)c1

CHEM : Storax (balsam)


MOL WT : 148.16

------------------------------ 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) = 2.07

Log Kow (Exper. database match) = 2.13

Exper. Ref: HANSCH,C ET AL. (1995)

Log Kow (Exper. database match) = 2.13

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 287.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 69.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000161 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0215 (Modified Grain method)

MP (exp database): 133 deg C

BP (exp database): 300 deg C

VP (exp database): 5.00E-05 mm Hg (6.67E-003 Pa) at 25 deg C

Subcooled liquid VP: 0.000585 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 2911

log Kow used: 2.13 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 546 mg/L (25 deg C)


Water Sol (Exper. database match) = 570 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 863.21 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 1.29E-008 atm-m3/mole (1.31E-003 Pa-m3/mole)

Group Method: 2.03E-009 atm-m3/mole (2.06E-004 Pa-m3/mole)

Exper Database: 1.71E-08 atm-m3/mole (1.73E-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: 1.078E-008 atm-m3/mole (1.092E-003 Pa-m3/mole)

VP: 0.000161 mm Hg (source: MPBPVP)

WS: 2.91E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.13 (exp database)

Log Kaw used: -6.155 (exp database)

Log Koa (KOAWIN v1.10 estimate): 8.285

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8778

Biowin2 (Non-Linear Model) : 0.9660

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2584 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0244 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5060

Biowin6 (MITI Non-Linear Model): 0.5102

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6168

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): 0.078 Pa (0.000585 mm Hg)

Log Koa (Koawin est ): 8.285

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

Mackay model : 3.85E-005

Octanol/air (Koa) model: 4.73E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00139

Mackay model : 0.00307

Octanol/air (Koa) model: 0.00377

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.0932 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 24.7532 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 5.810 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 5.185 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):

0.00223 (Junge-Pankow, Mackay avg)

0.00377 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 53.88 L/kg (MCI method)

Log Koc: 1.731 (MCI method)

Koc : 21.57 L/kg (Kow method)

Log Koc: 1.334 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3834 days (HL = 0.4136 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.131 (BCF = 13.52)

Log BAF Arnot-Gobas method (upper trophic) = 1.131 (BAF = 13.52)

log Kow used: 2.13 (expkow database)

Volatilization from Water:

Henry LC: 1.71E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 4.168E+004 hours (1737 days)

Half-Life from Model Lake : 4.548E+005 hours (1.895E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.38 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.29 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 0.369 8.05 1000

Water 24.5 208 1000

Soil 75.1 416 1000

Sediment 0.0887 1.87e+003 0

Persistence Time: 375 hr

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