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CAS Number: 99105-77-8
SMILES : O=C1CCCC(=O)C1C(=O)c2ccc(S(=O)(=O)C)cc2CL
CHEM : ICIA0051 (sulcotrione)
MOL FOR: C14 H13 CL1 O5 S1
MOL WT : 328.77
------------------------------ 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) = 2.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 473.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.03E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.2E-006 (Modified Grain method)
MP (exp database): 139 deg C
VP (exp database): 3.75E-08 mm Hg (5.00E-006 Pa) at 25 deg C
Subcooled liquid VP: 5.03E-007 mm Hg (25 deg C, exp database VP )
: 6.71E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 87.95
log Kow used: 2.31 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 165 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2533e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzoylcyclohexanedione
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.46E-016 atm-m3/mole (4.52E-011 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 9.83E-11 atm-m3/mole (9.96E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.442E-011 atm-m3/mole (4.500E-006 Pa-m3/mole)
VP: 9.03E-009 mm Hg (source: MPBPVP)
WS: 88 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (KowWin est)
Log Kaw used: -8.396 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.706
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4291
Biowin2 (Non-Linear Model) : 0.0065
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1986 (months )
Biowin4 (Primary Survey Model) : 3.1414 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1901
Biowin6 (MITI Non-Linear Model): 0.0236
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4283
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): 6.71E-005 Pa (5.03E-007 mm Hg)
Log Koa (Koawin est ): 10.706
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0447
Octanol/air (Koa) model: 0.0125
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.618
Mackay model : 0.782
Octanol/air (Koa) model: 0.499
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.5124 E-12 cm3/molecule-sec
Half-Life = 1.424 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.085 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.7 (Junge-Pankow, Mackay avg)
0.499 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2459 L/kg (MCI method)
Log Koc: 3.391 (MCI method)
Koc : 1338 L/kg (Kow method)
Log Koc: 3.127 (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 = 0.608 (BCF = 4.055 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9138 days (HL = 0.122 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.159 (BCF = 14.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.159 (BAF = 14.41)
log Kow used: 2.31 (estimated)
Volatilization from Water:
Henry LC: 9.83E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.08E+007 hours (4.5E+005 days)
Half-Life from Model Lake : 1.178E+008 hours (4.909E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.66 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.56 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 0.00132 34.2 1000
Water 8.78 1.44e+003 1000
Soil 89.7 2.88e+003 1000
Sediment 1.52 1.3e+004 0
Persistence Time: 2.88e+003 hr