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CAS Number: 17059-48-2
SMILES : c(cc(CC1)c2C1C)c(c2)C
CHEM : 1H-INDENE, 2,3-DIHYDRO-1,6-DIMETHYL-
MOL FOR: C11 H14
MOL WT : 146.23
------------------------------ 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) = 4.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 213.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.179 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 23.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.95
log Kow used: 4.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.9966 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.63E-003 atm-m3/mole (5.70E+002 Pa-m3/mole)
Group Method: 1.77E-003 atm-m3/mole (1.80E+002 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: 2.660E-003 atm-m3/mole (2.695E+002 Pa-m3/mole)
VP: 0.179 mm Hg (source: MPBPVP)
WS: 12.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.43 (KowWin est)
Log Kaw used: -0.638 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.068
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8419
Biowin2 (Non-Linear Model) : 0.9348
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6515 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4312 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2979
Biowin6 (MITI Non-Linear Model): 0.3465
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2247
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7892
BioHC Half-Life (days) : 6.1541
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 22 Pa (0.165 mm Hg)
Log Koa (Koawin est ): 5.068
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E-007
Octanol/air (Koa) model: 2.87E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.93E-006
Mackay model : 1.09E-005
Octanol/air (Koa) model: 2.3E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.1830 E-12 cm3/molecule-sec
Half-Life = 0.588 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.059 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.92E-006 (Junge-Pankow, Mackay avg)
2.3E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2226 L/kg (MCI method)
Log Koc: 3.347 (MCI method)
Koc : 6989 L/kg (Kow method)
Log Koc: 3.844 (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 = 2.591 (BCF = 389.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1468 days (HL = 0.7132 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.435 (BCF = 272.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.435 (BAF = 272.4)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 0.00177 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.634 hours
Half-Life from Model Lake : 119.2 hours (4.968 days)
Removal In Wastewater Treatment:
Total removal: 67.18 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 45.20 percent
Total to Air: 21.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.38 14.1 1000
Water 11.5 900 1000
Soil 85.7 1.8e+003 1000
Sediment 1.45 8.1e+003 0
Persistence Time: 741 hr