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CAS Number: 33704-59-5
SMILES : C(=C(C(C1C)(C)C)CCC2)(C1(C)C)C2
CHEM : 1H-Indene, 2,3,4,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-
MOL FOR: C14 H24
MOL WT : 192.35
------------------------------ 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) = 6.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 229.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0935 (Modified Grain method)
VP (Pa, 25 deg C) : 12.5 (Modified Grain method)
Subcooled liquid VP: 0.119 mm Hg (25 deg C, Mod-Grain method)
: 15.8 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06367
log Kow used: 6.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.21814 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.93E-001 atm-m3/mole (3.98E+004 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: 3.717E-001 atm-m3/mole (3.766E+004 Pa-m3/mole)
VP: 0.0935 mm Hg (source: MPBPVP)
WS: 0.0637 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.25 (KowWin est)
Log Kaw used: 1.206 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.044
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2881
Biowin2 (Non-Linear Model) : 0.0403
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3499 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2633 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3685
Biowin6 (MITI Non-Linear Model): 0.2116
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6708
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.3184
BioHC Half-Life (days) : 208.1445
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 15.9 Pa (0.119 mm Hg)
Log Koa (Koawin est ): 5.044
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E-007
Octanol/air (Koa) model: 2.72E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.83E-006
Mackay model : 1.51E-005
Octanol/air (Koa) model: 2.17E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.8386 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.089 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
1.1E-005 (Junge-Pankow, Mackay avg)
2.17E-006 (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 : 2.654E+005 L/kg (Kow method)
Log Koc: 5.424 (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 = 3.792 (BCF = 6192 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5650 days (HL = 36.73 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.865 (BCF = 7333)
Log BAF Arnot-Gobas method (upper trophic) = 5.489 (BAF = 3.087e+005)
log Kow used: 6.25 (estimated)
Volatilization from Water:
Henry LC: 0.393 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.417 hours
Half-Life from Model Lake : 131.8 hours (5.49 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.59 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 65.69 percent
Total to Air: 32.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 1.37 1000
Water 50.7 900 1000
Soil 25.4 1.8e+003 1000
Sediment 22.9 8.1e+003 0
Persistence Time: 161 hr