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CAS Number: 1203-17-4
SMILES : c(c(ccc1)C(C2C)(C)C)(c1)C2(C)C
CHEM : 1H-Indene, 2,3-dihydro-1,1,2,3,3-pentamethyl-
MOL FOR: C14 H20
MOL WT : 188.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0328 (Modified Grain method)
VP (Pa, 25 deg C) : 4.38 (Modified Grain method)
Subcooled liquid VP: 0.0458 mm Hg (25 deg C, Mod-Grain method)
: 6.11 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7857
log Kow used: 5.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.64738 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-002 atm-m3/mole (1.60E+003 Pa-m3/mole)
Group Method: 3.54E-003 atm-m3/mole (3.58E+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: 1.034E-002 atm-m3/mole (1.048E+003 Pa-m3/mole)
VP: 0.0328 mm Hg (source: MPBPVP)
WS: 0.786 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.63 (KowWin est)
Log Kaw used: -0.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.820
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2900
Biowin2 (Non-Linear Model) : 0.0426
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3588 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2692 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3345
Biowin6 (MITI Non-Linear Model): 0.1592
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5725
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9117
BioHC Half-Life (days) : 8.1602
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.11 Pa (0.0458 mm Hg)
Log Koa (Koawin est ): 5.820
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.91E-007
Octanol/air (Koa) model: 1.62E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.77E-005
Mackay model : 3.93E-005
Octanol/air (Koa) model: 1.3E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.8683 E-12 cm3/molecule-sec
Half-Life = 1.359 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.313 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.85E-005 (Junge-Pankow, Mackay avg)
1.3E-005 (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 : 7.689E+004 L/kg (Kow method)
Log Koc: 4.886 (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 = 3.379 (BCF = 2394 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0313 days (HL = 10.75 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.531 (BCF = 3395)
Log BAF Arnot-Gobas method (upper trophic) = 3.978 (BAF = 9497)
log Kow used: 5.63 (estimated)
Volatilization from Water:
Henry LC: 0.00354 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.627 hours
Half-Life from Model Lake : 132.8 hours (5.534 days)
Removal In Wastewater Treatment:
Total removal: 90.99 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 84.89 percent
Total to Air: 5.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.1 32.6 1000
Water 9.44 900 1000
Soil 83.9 1.8e+003 1000
Sediment 4.53 8.1e+003 0
Persistence Time: 869 hr