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CAS Number: 88805-35-0

SMILES : CCC(=O)C1C(=O)CC(C(=O)O)CC1(=O)

CHEM : Prohexadione

MOL FOR: C10 H12 O5

MOL WT : 212.20

------------------------------ 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) = 1.06

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

Boiling Pt (deg C): 379.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 142.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.74E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000232 (Modified Grain method)

Subcooled liquid VP: 2.66E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00354 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.175e+004

log Kow used: 1.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 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 : 1.30E-016 atm-m3/mole (1.31E-011 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: 4.135E-011 atm-m3/mole (4.189E-006 Pa-m3/mole)

VP: 1.74E-006 mm Hg (source: MPBPVP)

WS: 1.18E+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: -14.275 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.335

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7397

Biowin2 (Non-Linear Model) : 0.3273

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0274 (weeks )

Biowin4 (Primary Survey Model) : 3.8605 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7294

Biowin6 (MITI Non-Linear Model): 0.6676

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3675

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): 0.00355 Pa (2.66E-005 mm Hg)

Log Koa (Koawin est ): 15.335

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

Mackay model : 0.000846

Octanol/air (Koa) model: 531

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0296

Mackay model : 0.0634

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.9671 E-12 cm3/molecule-sec

Half-Life = 1.073 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.878 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0465 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 44.47 L/kg (MCI method)

Log Koc: 1.648 (MCI method)

Koc : 43.84 L/kg (Kow method)

Log Koc: 1.642 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4292 days (HL = 0.03722 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.202 (BCF = 1.591)

Log BAF Arnot-Gobas method (upper trophic) = 0.202 (BAF = 1.591)

log Kow used: 1.06 (estimated)

Volatilization from Water:

Henry LC: 1.3E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.561E+012 hours (2.734E+011 days)

Half-Life from Model Lake : 7.157E+013 hours (2.982E+012 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 2.58e-009 25.8 1000

Water 22.4 360 1000

Soil 77.5 720 1000

Sediment 0.0822 3.24e+003 0

Persistence Time: 713 hr

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