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CAS Num: 033704-60-8
SMILES : C(C(C(C1C)(C)C)CCC2)(C1(C)C)C2
CHEM : 1H-Indene, octahydro-1,1,2,3,3-pentamethyl-
MOL FOR: C14 H26
MOL WT : 194.36
------------------------------ 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) = 5.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 219.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.207 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 27.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.133
log Kow used: 5.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.023258 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E+000 atm-m3/mole (1.10E+005 Pa-m3/mole)
Group Method: 8.88E-001 atm-m3/mole (9.00E+004 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: 3.980E-001 atm-m3/mole (4.033E+004 Pa-m3/mole)
VP: 0.207 mm Hg (source: MPBPVP)
WS: 0.133 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.87 (KowWin est)
Log Kaw used: 1.649 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.221
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2872
Biowin2 (Non-Linear Model) : 0.0393
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3454 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2604 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3874
Biowin6 (MITI Non-Linear Model): 0.1635
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5919
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.3728
BioHC Half-Life (days) : 235.9372
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 25.7 Pa (0.193 mm Hg)
Log Koa (Koawin est ): 4.221
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-007
Octanol/air (Koa) model: 4.08E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.21E-006
Mackay model : 9.33E-006
Octanol/air (Koa) model: 3.27E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.9879 E-12 cm3/molecule-sec
Half-Life = 0.824 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.882 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.77E-006 (Junge-Pankow, Mackay avg)
3.27E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8446 L/kg (MCI method)
Log Koc: 3.927 (MCI method)
Koc : 1.242E+005 L/kg (Kow method)
Log Koc: 5.094 (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 = 3.537 (BCF = 3442 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4663 days (HL = 29.26 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.847 (BCF = 7027)
Log BAF Arnot-Gobas method (upper trophic) = 5.000 (BAF = 9.995e+004)
log Kow used: 5.87 (estimated)
Volatilization from Water:
Henry LC: 1.09 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.423 hours
Half-Life from Model Lake : 132.4 hours (5.518 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.68 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 59.16 percent
Total to Air: 40.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 12.5 19.8 1000
Water 52.4 900 1000
Soil 10.3 1.8e+003 1000
Sediment 24.8 8.1e+003 0
Persistence Time: 151 hr