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CAS Number: 495-02-3

SMILES : CC(=CCCC(=CCOc1cc2c(cc1)C=CC(=O)O2)C)C

CHEM :

MOL FOR: C19 H22 O3

MOL WT : 298.39

------------------------------ 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) = 5.70

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

Boiling Pt (deg C): 427.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 135.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.41E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.88E-005 (Modified Grain method)

Subcooled liquid VP: 1.81E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000242 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1715

log Kow used: 5.70 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.12817 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Vinyl/Allyl Ethers

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

Bond Method : 5.68E-006 atm-m3/mole (5.75E-001 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: 3.228E-007 atm-m3/mole (3.271E-002 Pa-m3/mole)

VP: 1.41E-007 mm Hg (source: MPBPVP)

WS: 0.172 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.70 (KowWin est)

Log Kaw used: -3.634 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.334

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9116

Biowin2 (Non-Linear Model) : 0.9939

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6219 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7233 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5623

Biowin6 (MITI Non-Linear Model): 0.3780

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4448

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.000241 Pa (1.81E-006 mm Hg)

Log Koa (Koawin est ): 9.334

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

Mackay model : 0.0124

Octanol/air (Koa) model: 0.00053

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.31

Mackay model : 0.499

Octanol/air (Koa) model: 0.0407

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 214.3337 E-12 cm3/molecule-sec

Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.599 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 18.731 Min

Fraction sorbed to airborne particulates (phi):

0.404 (Junge-Pankow, Mackay avg)

0.0407 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.316E+004 L/kg (MCI method)

Log Koc: 4.119 (MCI method)

Koc : 1.17E+004 L/kg (Kow method)

Log Koc: 4.068 (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 = 3.425 (BCF = 2662 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6907 days (HL = 4.906 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.235 (BCF = 1720)

Log BAF Arnot-Gobas method (upper trophic) = 3.424 (BAF = 2652)

log Kow used: 5.70 (estimated)

Volatilization from Water:

Henry LC: 5.68E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 179.8 hours (7.492 days)

Half-Life from Model Lake : 2107 hours (87.77 days)

Removal In Wastewater Treatment:

Total removal: 90.34 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 89.57 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 0.0104 0.248 1000

Water 15 900 1000

Soil 73.9 1.8e+003 1000

Sediment 11.1 8.1e+003 0

Persistence Time: 1.17e+003 hr

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