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CAS Number: 14957-38-1

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

CHEM :

MOL FOR: C19 H24 O5

MOL WT : 332.40

------------------------------ 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) = 3.15

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

Boiling Pt (deg C): 482.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 186.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.51E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 6.02E-010 (Modified Grain method)

Subcooled liquid VP: 2.22E-010 mm Hg (25 deg C, Mod-Grain method)

: 2.97E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 16.23

log Kow used: 3.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 95.603 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 : 7.31E-012 atm-m3/mole (7.41E-007 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: 1.215E-013 atm-m3/mole (1.231E-008 Pa-m3/mole)

VP: 4.51E-012 mm Hg (source: MPBPVP)

WS: 16.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.15 (KowWin est)

Log Kaw used: -9.525 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.675

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8702

Biowin2 (Non-Linear Model) : 0.9822

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4946 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6503 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6330

Biowin6 (MITI Non-Linear Model): 0.4488

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1510

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): 2.96E-008 Pa (2.22E-010 mm Hg)

Log Koa (Koawin est ): 12.675

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

Mackay model : 101

Octanol/air (Koa) model: 1.16

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.989

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 160.4760 E-12 cm3/molecule-sec

Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.800 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec

Half-Life = 0.025 Days (at 7E11 mol/cm3)

Half-Life = 36.591 Min

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.989 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 71.47 L/kg (MCI method)

Log Koc: 1.854 (MCI method)

Koc : 68.38 L/kg (Kow method)

Log Koc: 1.835 (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 = 1.488 (BCF = 30.75 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8300 days (HL = 0.1479 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.636 (BCF = 43.22)

Log BAF Arnot-Gobas method (upper trophic) = 1.636 (BAF = 43.22)

log Kow used: 3.15 (estimated)

Volatilization from Water:

Henry LC: 7.31E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.46E+008 hours (6.084E+006 days)

Half-Life from Model Lake : 1.593E+009 hours (6.637E+007 days)

Removal In Wastewater Treatment:

Total removal: 7.19 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.05 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 0.0214 0.442 1000

Water 25.6 900 1000

Soil 74.2 1.8e+003 1000

Sediment 0.136 8.1e+003 0

Persistence Time: 928 hr

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