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CAS Number: 499-89-8

SMILES : CC1(C=CC=C(C=C1)C(=O)(O))C

CHEM : Thujic Acid

MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 3.20

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

Boiling Pt (deg C): 283.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00113 (Modified Grain method)

VP (Pa, 25 deg C) : 0.15 (Modified Grain method)

MP (exp database): 88.5 deg C

Subcooled liquid VP: 0.0046 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 298.8

log Kow used: 3.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 332.46 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 6.62E-007 atm-m3/mole (6.71E-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: 8.171E-007 atm-m3/mole (8.279E-002 Pa-m3/mole)

VP: 0.00113 mm Hg (source: MPBPVP)

WS: 299 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.20 (KowWin est)

Log Kaw used: -4.568 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.768

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5581

Biowin2 (Non-Linear Model) : 0.4006

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9888 (weeks )

Biowin4 (Primary Survey Model) : 3.8430 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5042

Biowin6 (MITI Non-Linear Model): 0.3776

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1619

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): 0.613 Pa (0.0046 mm Hg)

Log Koa (Koawin est ): 7.768

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

Mackay model : 4.89E-006

Octanol/air (Koa) model: 1.44E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000177

Mackay model : 0.000391

Octanol/air (Koa) model: 0.00115

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 105.3196 E-12 cm3/molecule-sec

Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.219 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec

Half-Life = 1.163 Days (at 7E11 mol/cm3)

Half-Life = 27.923 Hrs

Fraction sorbed to airborne particulates (phi):

0.000284 (Junge-Pankow, Mackay avg)

0.00115 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 70.49 L/kg (MCI method)

Log Koc: 1.848 (MCI method)

Koc : 84.28 L/kg (Kow method)

Log Koc: 1.926 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0927 days (HL = 1.238 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.106 (BCF = 127.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.106 (BAF = 127.6)

log Kow used: 3.20 (estimated)

Volatilization from Water:

Henry LC: 6.62E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1135 hours (47.28 days)

Half-Life from Model Lake : 1.249E+004 hours (520.2 days)

Removal In Wastewater Treatment:

Total removal: 7.83 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.66 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.245 2.24 1000

Water 29.4 360 1000

Soil 70.2 720 1000

Sediment 0.138 3.24e+003 0

Persistence Time: 432 hr

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