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CAS Number: 19367-38-5

SMILES : COC(=O)C=Cc1ccc(cc1)O


MOL FOR: C10 H10 O3

MOL WT : 178.19

------------------------------ 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) = 1.88

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

Boiling Pt (deg C): 289.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 71.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000421 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0561 (Modified Grain method)

Subcooled liquid VP: 0.00117 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 5332

log Kow used: 1.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18189 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:



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

Bond Method : 4.31E-010 atm-m3/mole (4.37E-005 Pa-m3/mole)

Group Method: 9.96E-011 atm-m3/mole (1.01E-005 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: 1.851E-008 atm-m3/mole (1.876E-003 Pa-m3/mole)

VP: 0.000421 mm Hg (source: MPBPVP)

WS: 5.33E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.88 (KowWin est)

Log Kaw used: -7.754 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.634

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9527

Biowin2 (Non-Linear Model) : 0.9958

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0020 (weeks )

Biowin4 (Primary Survey Model) : 3.8593 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6357

Biowin6 (MITI Non-Linear Model): 0.7054

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4803

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): 0.156 Pa (0.00117 mm Hg)

Log Koa (Koawin est ): 9.634

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

Mackay model : 1.92E-005

Octanol/air (Koa) model: 0.00106

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000694

Mackay model : 0.00154

Octanol/air (Koa) model: 0.078

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.4305 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 54.0905 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.496 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.373 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]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00112 (Junge-Pankow, Mackay avg)

0.078 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 280.9 L/kg (MCI method)

Log Koc: 2.448 (MCI method)

Koc : 116.5 L/kg (Kow method)

Log Koc: 2.066 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec

Kb Half-Life at pH 8: 1.831 years

Kb Half-Life at pH 7: 18.310 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.905 (BCF = 8.041 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5699 days (HL = 0.02692 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.598 (BCF = 3.959)

Log BAF Arnot-Gobas method (upper trophic) = 0.598 (BAF = 3.959)

log Kow used: 1.88 (estimated)

Volatilization from Water:

Henry LC: 9.96E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.847E+006 hours (3.27E+005 days)

Half-Life from Model Lake : 8.56E+007 hours (3.567E+006 days)

Removal In Wastewater Treatment:

Total removal: 2.15 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 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 0.00176 4.19 1000

Water 17.3 360 1000

Soil 82.5 720 1000

Sediment 0.214 3.24e+003 0

Persistence Time: 767 hr

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