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CAS Number: 17581-86-1

SMILES : C1Oc2c(O1)cc(cc2)C=CCO

CHEM :

MOL FOR: C10 H10 O3

MOL WT : 178.19

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.90

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

Boiling Pt (deg C): 311.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 82.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00239 (Modified Grain method)

Subcooled liquid VP: 6.39E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00851 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4297

log Kow used: 1.90 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 810.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

Benzodioxoles

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

Bond Method : 1.84E-010 atm-m3/mole (1.86E-005 Pa-m3/mole)

Group Method: 1.14E-006 atm-m3/mole (1.16E-001 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: 9.767E-010 atm-m3/mole (9.896E-005 Pa-m3/mole)

VP: 1.79E-005 mm Hg (source: MPBPVP)

WS: 4.3E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.90 (KowWin est)

Log Kaw used: -8.124 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.024

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0853

Biowin2 (Non-Linear Model) : 0.9977

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8491 (weeks )

Biowin4 (Primary Survey Model) : 3.8743 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8398

Biowin6 (MITI Non-Linear Model): 0.8923

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7975

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): 0.00852 Pa (6.39E-005 mm Hg)

Log Koa (Koawin est ): 10.024

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

Mackay model : 0.000352

Octanol/air (Koa) model: 0.00259

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0126

Mackay model : 0.0274

Octanol/air (Koa) model: 0.172

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 79.4848 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 87.0848 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.474 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.02 (Junge-Pankow, Mackay avg)

0.172 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 18.16 L/kg (MCI method)

Log Koc: 1.259 (MCI method)

Koc : 47.47 L/kg (Kow method)

Log Koc: 1.676 (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 = 0.668 (BCF = 4.656 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4219 days (HL = 0.3785 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.933 (BCF = 8.565)

Log BAF Arnot-Gobas method (upper trophic) = 0.933 (BAF = 8.565)

log Kow used: 1.90 (estimated)

Volatilization from Water:

Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 686.9 hours (28.62 days)

Half-Life from Model Lake : 7606 hours (316.9 days)

Removal In Wastewater Treatment:

Total removal: 2.23 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.07 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.227 1.79 1000

Water 36.6 360 1000

Soil 63 720 1000

Sediment 0.095 3.24e+003 0

Persistence Time: 388 hr

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