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CAS Number: 95-13-6
SMILES : c(c(C=C1)ccc2)(c2)C1
CHEM : 1H-Indene
MOL FOR: C9 H8
MOL WT : 116.16
------------------------------ 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) = 3.25
Log Kow (Exper. database match) = 2.92
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 182.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.876 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 117 (Mean VP of Antoine & Grain methods)
MP (exp database): -1.8 deg C
BP (exp database): 182 deg C
VP (exp database): 1.10E+00 mm Hg (1.47E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 332.4
log Kow used: 2.92 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 67.747 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.59E-003 atm-m3/mole (1.61E+002 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: 4.028E-004 atm-m3/mole (4.081E+001 Pa-m3/mole)
VP: 0.876 mm Hg (source: MPBPVP)
WS: 332 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.92 (exp database)
Log Kaw used: -1.187 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.107
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7469
Biowin2 (Non-Linear Model) : 0.8739
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8676 (weeks )
Biowin4 (Primary Survey Model) : 3.6116 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3561
Biowin6 (MITI Non-Linear Model): 0.3977
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1855
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3117
BioHC Half-Life (days) : 2.0499
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 147 Pa (1.1 mm Hg)
Log Koa (Koawin est ): 4.107
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.05E-008
Octanol/air (Koa) model: 3.14E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.39E-007
Mackay model : 1.64E-006
Octanol/air (Koa) model: 2.51E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.5529 E-12 cm3/molecule-sec
Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.085 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
1.19E-006 (Junge-Pankow, Mackay avg)
2.51E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 847.4 L/kg (MCI method)
Log Koc: 2.928 (MCI method)
Koc : 341.9 L/kg (Kow method)
Log Koc: 2.534 (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 = 1.594 (BCF = 39.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2371 days (HL = 1.726 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.898 (BCF = 79.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.898 (BAF = 79.1)
log Kow used: 2.92 (expkow database)
Volatilization from Water:
Henry LC: 0.00159 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.497 hours
Half-Life from Model Lake : 106.7 hours (4.446 days)
Removal In Wastewater Treatment:
Total removal: 41.77 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 3.85 percent
Total to Air: 37.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.347 1.44 1000
Water 20.2 360 1000
Soil 78.9 720 1000
Sediment 0.618 3.24e+003 0
Persistence Time: 327 hr