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CAS Number: 582-46-7

SMILES : CC=CC1=CC(=O)C(C1O)O

CHEM :

MOL FOR: C8 H10 O3

MOL WT : 154.17

------------------------------ 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) = 1.47

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

Boiling Pt (deg C): 308.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.21E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00161 (Modified Grain method)

Subcooled liquid VP: 4.17E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00556 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4035

log Kow used: 1.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 41531 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

Ketone alcohols

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

Bond Method : 2.04E-007 atm-m3/mole (2.06E-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: 6.083E-010 atm-m3/mole (6.164E-005 Pa-m3/mole)

VP: 1.21E-005 mm Hg (source: MPBPVP)

WS: 4.04E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.47 (KowWin est)

Log Kaw used: -5.079 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.549

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9984

Biowin2 (Non-Linear Model) : 0.9310

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1559 (weeks )

Biowin4 (Primary Survey Model) : 3.8620 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7374

Biowin6 (MITI Non-Linear Model): 0.6820

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4885

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): 0.00556 Pa (4.17E-005 mm Hg)

Log Koa (Koawin est ): 6.549

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

Mackay model : 0.00054

Octanol/air (Koa) model: 8.69E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0191

Mackay model : 0.0414

Octanol/air (Koa) model: 6.95E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 192.3727 E-12 cm3/molecule-sec

Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.667 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec

Half-Life = 0.033 Days (at 7E11 mol/cm3)

Half-Life = 48.221 Min

Fraction sorbed to airborne particulates (phi):

0.0302 (Junge-Pankow, Mackay avg)

6.95E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 12.91 L/kg (Kow method)

Log Koc: 1.111 (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 = 0.637 (BCF = 4.337 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2168 days (HL = 0.0607 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.470 (BCF = 2.954)

Log BAF Arnot-Gobas method (upper trophic) = 0.470 (BAF = 2.954)

log Kow used: 1.47 (estimated)

Volatilization from Water:

Henry LC: 2.04E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3565 hours (148.5 days)

Half-Life from Model Lake : 3.899E+004 hours (1625 days)

Removal In Wastewater Treatment:

Total removal: 1.98 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.87 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0667 0.502 1000

Water 40 360 1000

Soil 59.9 720 1000

Sediment 0.09 3.24e+003 0

Persistence Time: 374 hr

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