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CAS Number: 5234-68-4
SMILES : CC1=C(SCCO1)C(=O)Nc2ccccc2
CHEM : Carboxin
MOL FOR: C12 H13 N1 O2 S1
MOL WT : 235.30
------------------------------ 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) = 1.49
Log Kow (Exper. database match) = 2.14
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 407.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 165.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.27E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00017 (Modified Grain method)
MP (exp database): 91.5 deg C
VP (exp database): 1.50E-07 mm Hg (2.00E-005 Pa) at 25 deg C
Subcooled liquid VP: 6.82E-007 mm Hg (25 deg C, exp database VP )
: 9.09E-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): 423.7
log Kow used: 2.14 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 147 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10394 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.46E-012 atm-m3/mole (7.56E-007 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.20E-10 atm-m3/mole (3.24E-005 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: 9.280E-010 atm-m3/mole (9.403E-005 Pa-m3/mole)
VP: 1.27E-006 mm Hg (source: MPBPVP)
WS: 424 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.14 (exp database)
Log Kaw used: -7.883 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.023
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6264
Biowin2 (Non-Linear Model) : 0.6745
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6383 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7088 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2212
Biowin6 (MITI Non-Linear Model): 0.0835
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5676
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): 9.09E-005 Pa (6.82E-007 mm Hg)
Log Koa (Koawin est ): 10.023
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.033
Octanol/air (Koa) model: 0.00259
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.544
Mackay model : 0.725
Octanol/air (Koa) model: 0.172
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 127.0499 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.010 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Fraction sorbed to airborne particulates (phi):
0.634 (Junge-Pankow, Mackay avg)
0.172 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 169.4 L/kg (MCI method)
Log Koc: 2.229 (MCI method)
Koc : 98.36 L/kg (Kow method)
Log Koc: 1.993 (Kow method)
Experimental Log Koc: 2.41 (database)
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 = 1.079 (BCF = 11.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3626 days (HL = 0.04339 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.852 (BCF = 7.119)
Log BAF Arnot-Gobas method (upper trophic) = 0.852 (BAF = 7.119)
log Kow used: 2.14 (expkow database)
Volatilization from Water:
Henry LC: 3.2E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.807E+006 hours (1.169E+005 days)
Half-Life from Model Lake : 3.062E+007 hours (1.276E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.40 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.30 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 0.00256 1.43 1000
Water 15.3 900 1000
Soil 84.6 1.8e+003 1000
Sediment 0.156 8.1e+003 0
Persistence Time: 1.64e+003 hr