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CAS Num: 000087-51-4
SMILES : O=C(O)Cc(c(c(n1)ccc2)c2)c1
CHEM : 1H-Indole-3-acetic acid
MOL FOR: C10 H9 N1 O2
MOL WT : 175.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.49
Log Kow (Exper. database match) = 1.41
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 363.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.1E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00028 (Modified Grain method)
MP (exp database): 168.5 deg C
Subcooled liquid VP: 6.36E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00848 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9016
log Kow used: 1.41 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1500 mg/L (20 deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2311 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 : 7.27E-012 atm-m3/mole (7.37E-007 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: 5.369E-011 atm-m3/mole (5.440E-006 Pa-m3/mole)
VP: 2.1E-006 mm Hg (source: MPBPVP)
WS: 9.02E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.41 (exp database)
Log Kaw used: -9.527 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.937
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7915
Biowin2 (Non-Linear Model) : 0.8508
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1018 (weeks )
Biowin4 (Primary Survey Model) : 3.9120 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3575
Biowin6 (MITI Non-Linear Model): 0.2847
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4239
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): 0.00848 Pa (6.36E-005 mm Hg)
Log Koa (Koawin est ): 10.937
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000354
Octanol/air (Koa) model: 0.0212
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0126
Mackay model : 0.0275
Octanol/air (Koa) model: 0.629
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.2205 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0201 (Junge-Pankow, Mackay avg)
0.629 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 175.4 L/kg (MCI method)
Log Koc: 2.244 (MCI method)
Koc : 8.623 L/kg (Kow method)
Log Koc: 0.936 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5771 days (HL = 0.2648 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.525 (BCF = 3.351)
Log BAF Arnot-Gobas method (upper trophic) = 0.525 (BAF = 3.351)
log Kow used: 1.41 (expkow database)
Volatilization from Water:
Henry LC: 7.27E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.066E+008 hours (4.441E+006 days)
Half-Life from Model Lake : 1.163E+009 hours (4.845E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 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 0.000135 1.28 1000
Water 18 360 1000
Soil 81.8 720 1000
Sediment 0.156 3.24e+003 0
Persistence Time: 760 hr