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CAS Number: 6839-75-4

SMILES : C=C(C)C(CC(=O)(O))CC(=O)(O)

CHEM : 3-(prop-1-en-2-yl)pentanedioic acid

MOL FOR: C8 H12 O4

MOL WT : 172.18

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 1.06

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

Boiling Pt (deg C): 324.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 106.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.43E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0112 (Modified Grain method)

Subcooled liquid VP: 0.000526 mm Hg (25 deg C, Mod-Grain method)

: 0.0701 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.868e+004

log Kow used: 1.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11972 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 1.48E-011 atm-m3/mole (1.50E-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: 1.022E-009 atm-m3/mole (1.036E-004 Pa-m3/mole)

VP: 8.43E-005 mm Hg (source: MPBPVP)

WS: 1.87E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.06 (KowWin est)

Log Kaw used: -9.218 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.278

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8110

Biowin2 (Non-Linear Model) : 0.8641

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5479 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3705 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6232

Biowin6 (MITI Non-Linear Model): 0.6592

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8691

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): 0.0701 Pa (0.000526 mm Hg)

Log Koa (Koawin est ): 10.278

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

Mackay model : 4.28E-005

Octanol/air (Koa) model: 0.00466

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00154

Mackay model : 0.00341

Octanol/air (Koa) model: 0.271

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 57.2343 E-12 cm3/molecule-sec

Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.243 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.00248 (Junge-Pankow, Mackay avg)

0.271 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 63.95 L/kg (MCI method)

Log Koc: 1.806 (MCI method)

Koc : 5.521 L/kg (Kow method)

Log Koc: 0.742 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5934 days (HL = 0.255 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.299 (BCF = 1.991)

Log BAF Arnot-Gobas method (upper trophic) = 0.299 (BAF = 1.991)

log Kow used: 1.06 (estimated)

Volatilization from Water:

Henry LC: 1.48E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.191E+007 hours (2.163E+006 days)

Half-Life from Model Lake : 5.663E+008 hours (2.36E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 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 0.000452 3.75 1000

Water 21.4 208 1000

Soil 78.5 416 1000

Sediment 0.0844 1.87e+003 0

Persistence Time: 447 hr

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