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CAS Number: 72963-64-5

SMILES : CC(=CCc1c(c(c2c(c1)C=CC(=O)O2)OC)O)C

CHEM :

MOL FOR: C15 H16 O4

MOL WT : 260.29

------------------------------ 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) = 3.21

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

Boiling Pt (deg C): 415.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 154.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.31E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 4.41E-006 (Modified Grain method)

Subcooled liquid VP: 7.01E-007 mm Hg (25 deg C, Mod-Grain method)

: 9.35E-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): 37.57

log Kow used: 3.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 126.28 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols

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

Bond Method : 1.52E-010 atm-m3/mole (1.54E-005 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: 3.017E-010 atm-m3/mole (3.057E-005 Pa-m3/mole)

VP: 3.31E-008 mm Hg (source: MPBPVP)

WS: 37.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.21 (KowWin est)

Log Kaw used: -8.207 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.417

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1002

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6876 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7494 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5133

Biowin6 (MITI Non-Linear Model): 0.3562

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5902

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): 9.35E-005 Pa (7.01E-007 mm Hg)

Log Koa (Koawin est ): 11.417

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

Mackay model : 0.0321

Octanol/air (Koa) model: 0.0641

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.537

Mackay model : 0.72

Octanol/air (Koa) model: 0.837

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 125.7583 E-12 cm3/molecule-sec

Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.021 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

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.628 (Junge-Pankow, Mackay avg)

0.837 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1704 L/kg (MCI method)

Log Koc: 3.231 (MCI method)

Koc : 720.8 L/kg (Kow method)

Log Koc: 2.858 (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 = 1.785 (BCF = 60.98 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3109 days (HL = 0.04887 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.269 (BCF = 18.57)

Log BAF Arnot-Gobas method (upper trophic) = 1.269 (BAF = 18.57)

log Kow used: 3.21 (estimated)

Volatilization from Water:

Henry LC: 1.52E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.214E+006 hours (2.589E+005 days)

Half-Life from Model Lake : 6.779E+007 hours (2.825E+006 days)

Removal In Wastewater Treatment:

Total removal: 7.93 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.79 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 0.00239 0.47 1000

Water 12.2 900 1000

Soil 86.7 1.8e+003 1000

Sediment 1.17 8.1e+003 0

Persistence Time: 1.71e+003 hr

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