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CAS Number: 133-32-4
SMILES : O=C(O)CCCc(c(c(n1)ccc2)c2)c1
CHEM : 1H-Indole-3-butanoic acid
MOL FOR: C12 H13 N1 O2
MOL WT : 203.24
------------------------------ 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) = 2.84
Log Kow (Exper. database match) = 2.30
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 386.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.8E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00024 (Modified Grain method)
MP (exp database): 124.5 deg C
Subcooled liquid VP: 1.76E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00235 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1136
log Kow used: 2.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 250 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 226.09 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-011 atm-m3/mole (1.30E-006 Pa-m3/mole)
Group Method: 4.55E-012 atm-m3/mole (4.62E-007 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: 4.237E-010 atm-m3/mole (4.293E-005 Pa-m3/mole)
VP: 1.8E-006 mm Hg (source: MPBPVP)
WS: 1.14E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (exp database)
Log Kaw used: -9.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.581
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7781
Biowin2 (Non-Linear Model) : 0.7930
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0398 (weeks )
Biowin4 (Primary Survey Model) : 3.8715 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3729
Biowin6 (MITI Non-Linear Model): 0.2948
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4759
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): 0.00235 Pa (1.76E-005 mm Hg)
Log Koa (Koawin est ): 11.581
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00128
Octanol/air (Koa) model: 0.0935
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0441
Mackay model : 0.0928
Octanol/air (Koa) model: 0.882
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.9435 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.629 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0685 (Junge-Pankow, Mackay avg)
0.882 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 582.4 L/kg (MCI method)
Log Koc: 2.765 (MCI method)
Koc : 26.79 L/kg (Kow method)
Log Koc: 1.428 (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) = -0.3271 days (HL = 0.4709 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.285 (BCF = 19.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.285 (BAF = 19.3)
log Kow used: 2.30 (expkow database)
Volatilization from Water:
Henry LC: 4.55E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.834E+008 hours (7.644E+006 days)
Half-Life from Model Lake : 2.001E+009 hours (8.338E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 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 8.25e-005 1.26 1000
Water 16.6 360 1000
Soil 83 720 1000
Sediment 0.37 3.24e+003 0
Persistence Time: 778 hr