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CAS Number: 1221-43-8

SMILES : CC(=C)C(O)Cc1c(ccc2C=CC(=O)Oc12)OC

CHEM :

MOL FOR: C15 H16 O4

MOL WT : 260.29

------------------------------ 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) = 2.49

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

Boiling Pt (deg C): 408.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 140.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.18E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 9.57E-007 (Modified Grain method)

Subcooled liquid VP: 1.04E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.39E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 504.3

log Kow used: 2.49 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 203.55 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Vinyl/Allyl Alcohols

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

Bond Method : 4.53E-011 atm-m3/mole (4.59E-006 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: 4.876E-012 atm-m3/mole (4.941E-007 Pa-m3/mole)

VP: 7.18E-009 mm Hg (source: MPBPVP)

WS: 504 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.49 (KowWin est)

Log Kaw used: -8.732 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.222

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1431

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7912 (weeks )

Biowin4 (Primary Survey Model) : 3.8392 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5735

Biowin6 (MITI Non-Linear Model): 0.4883

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3870

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): 1.39E-005 Pa (1.04E-007 mm Hg)

Log Koa (Koawin est ): 11.222

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

Mackay model : 0.216

Octanol/air (Koa) model: 0.0409

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.887

Mackay model : 0.945

Octanol/air (Koa) model: 0.766

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 98.6888 E-12 cm3/molecule-sec

Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.301 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec

Half-Life = 0.347 Days (at 7E11 mol/cm3)

Half-Life = 8.335 Hrs

Fraction sorbed to airborne particulates (phi):

0.916 (Junge-Pankow, Mackay avg)

0.766 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 102.4 L/kg (MCI method)

Log Koc: 2.010 (MCI method)

Koc : 76.08 L/kg (Kow method)

Log Koc: 1.881 (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 = 1.052 (BCF = 11.28 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1932 days (HL = 0.06409 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.133 (BCF = 13.58)

Log BAF Arnot-Gobas method (upper trophic) = 1.133 (BAF = 13.58)

log Kow used: 2.49 (estimated)

Volatilization from Water:

Henry LC: 4.53E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.085E+007 hours (8.688E+005 days)

Half-Life from Model Lake : 2.275E+008 hours (9.478E+006 days)

Removal In Wastewater Treatment:

Total removal: 3.07 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.97 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 0.00801 1.98 1000

Water 19.6 360 1000

Soil 80.3 720 1000

Sediment 0.117 3.24e+003 0

Persistence Time: 727 hr

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