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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