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CAS Num: 010484-09-0

SMILES : O=C(OCC=C)c(c(O)ccc1)c1

CHEM : Benzoic acid, 2-hydroxy-, 2-propenyl ester

MOL FOR: C10 H10 O3

MOL WT : 178.19

------------------------------ 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) = 3.45

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

Boiling Pt (deg C): 283.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 70.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000607 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0809 (Modified Grain method)

Subcooled liquid VP: 0.00164 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 242

log Kow used: 3.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 434.34 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

Salicylates

Vinyl/Allyl Esters

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

Bond Method : 5.97E-006 atm-m3/mole (6.05E-001 Pa-m3/mole)

Group Method: 3.08E-009 atm-m3/mole (3.12E-004 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: 5.881E-007 atm-m3/mole (5.959E-002 Pa-m3/mole)

VP: 0.000607 mm Hg (source: MPBPVP)

WS: 242 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.45 (KowWin est)

Log Kaw used: -3.612 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.062

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) : 0.6908

Biowin6 (MITI Non-Linear Model): 0.7878

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5124

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): 0.219 Pa (0.00164 mm Hg)

Log Koa (Koawin est ): 7.062

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

Mackay model : 1.37E-005

Octanol/air (Koa) model: 2.83E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000495

Mackay model : 0.0011

Octanol/air (Koa) model: 0.000226

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.7080 E-12 cm3/molecule-sec

Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.316 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000796 (Junge-Pankow, Mackay avg)

0.000226 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 292.4 L/kg (MCI method)

Log Koc: 2.466 (MCI method)

Koc : 860.3 L/kg (Kow method)

Log Koc: 2.935 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec

Kb Half-Life at pH 8: 74.060 days

Kb Half-Life at pH 7: 2.028 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.943 (BCF = 87.68 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2086 days (HL = 0.06186 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.388 (BCF = 24.43)

Log BAF Arnot-Gobas method (upper trophic) = 1.388 (BAF = 24.43)

log Kow used: 3.45 (estimated)

Volatilization from Water:

Henry LC: 5.97E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 132.3 hours (5.511 days)

Half-Life from Model Lake : 1555 hours (64.79 days)

Removal In Wastewater Treatment:

Total removal: 12.22 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.75 percent

Total to Air: 0.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.522 5.14 1000

Water 25.6 360 1000

Soil 73.5 720 1000

Sediment 0.327 3.24e+003 0

Persistence Time: 452 hr

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