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CAS Num: 003910-35-8
SMILES : c(c(ccc1)C(C2)(C)C)(c1)C2(c(cccc3)c3)C
CHEM : 1H-Indene, 2,3-dihydro-1,1,3-trimethyl-3-phenyl-
MOL FOR: C18 H20
MOL WT : 236.36
------------------------------ 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) = 5.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 325.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000693 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0924 (Modified Grain method)
MP (exp database): 52.5 deg C
BP (exp database): 308.5 deg C
Subcooled liquid VP: 0.00124 mm Hg (25 deg C, Mod-Grain method)
: 0.165 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2525
log Kow used: 5.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.033947 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.25E-004 atm-m3/mole (7.35E+001 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: 8.536E-004 atm-m3/mole (8.649E+001 Pa-m3/mole)
VP: 0.000693 mm Hg (source: MPBPVP)
WS: 0.253 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.91 (KowWin est)
Log Kaw used: -1.528 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.438
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3953
Biowin2 (Non-Linear Model) : 0.1197
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2746 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2047 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2391
Biowin6 (MITI Non-Linear Model): 0.1068
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8318
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2930
BioHC Half-Life (days) : 19.6327
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.165 Pa (0.00124 mm Hg)
Log Koa (Koawin est ): 7.438
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.81E-005
Octanol/air (Koa) model: 6.73E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000655
Mackay model : 0.00145
Octanol/air (Koa) model: 0.000538
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.8554 E-12 cm3/molecule-sec
Half-Life = 0.985 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.824 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00105 (Junge-Pankow, Mackay avg)
0.000538 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.126E+005 L/kg (MCI method)
Log Koc: 5.051 (MCI method)
Koc : 1.346E+005 L/kg (Kow method)
Log Koc: 5.129 (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 = 3.566 (BCF = 3681 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8895 days (HL = 7.754 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.395 (BCF = 2482)
Log BAF Arnot-Gobas method (upper trophic) = 3.869 (BAF = 7388)
log Kow used: 5.91 (estimated)
Volatilization from Water:
Henry LC: 0.000725 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.81 hours
Half-Life from Model Lake : 159.6 hours (6.649 days)
Removal In Wastewater Treatment:
Total removal: 91.87 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.38 percent
Total to Air: 0.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.823 23.6 1000
Water 5.97 900 1000
Soil 60.1 1.8e+003 1000
Sediment 33.2 8.1e+003 0
Persistence Time: 1.44e+003 hr