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CAS Number: 35932-36-6

SMILES : CC(C)C(=O)c1c(c(c(cc1O)O)CC=C(C)C)O

CHEM :

MOL FOR: C15 H20 O4

MOL WT : 264.32

------------------------------ 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) = 5.05

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

Boiling Pt (deg C): 411.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 171.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.38E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 8.51E-007 (Modified Grain method)

Subcooled liquid VP: 2.08E-007 mm Hg (25 deg C, Mod-Grain method)

: 2.77E-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): 3.651

log Kow used: 5.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1513.5 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.10E-010 atm-m3/mole (1.11E-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: 6.078E-010 atm-m3/mole (6.158E-005 Pa-m3/mole)

VP: 6.38E-009 mm Hg (source: MPBPVP)

WS: 3.65 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.05 (KowWin est)

Log Kaw used: -8.347 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.397

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0306

Biowin2 (Non-Linear Model) : 0.8914

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6869 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4947 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1459

Biowin6 (MITI Non-Linear Model): 0.0571

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0885

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): 2.77E-005 Pa (2.08E-007 mm Hg)

Log Koa (Koawin est ): 13.397

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

Mackay model : 0.108

Octanol/air (Koa) model: 6.12

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.796

Mackay model : 0.896

Octanol/air (Koa) model: 0.998

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 291.0418 E-12 cm3/molecule-sec

Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.460 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.846 (Junge-Pankow, Mackay avg)

0.998 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5537 L/kg (MCI method)

Log Koc: 3.743 (MCI method)

Koc : 2.597E+004 L/kg (Kow method)

Log Koc: 4.415 (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 = 2.413 (BCF = 258.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6933 days (HL = 0.02026 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.095 (BCF = 12.46)

Log BAF Arnot-Gobas method (upper trophic) = 1.095 (BAF = 12.46)

log Kow used: 5.05 (estimated)

Volatilization from Water:

Henry LC: 1.1E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.653E+006 hours (3.606E+005 days)

Half-Life from Model Lake : 9.44E+007 hours (3.933E+006 days)

Removal In Wastewater Treatment:

Total removal: 79.23 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 78.54 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 0.00365 0.371 1000

Water 12.1 900 1000

Soil 84 1.8e+003 1000

Sediment 3.86 8.1e+003 0

Persistence Time: 1.64e+003 hr

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