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CAS Num: 007158-25-0
SMILES : C(C(C(C(C(C=CC12)C1)C23)C4)C=C5)(C34)C5
CHEM : 4,9:5,8-Dimethano-1H-benz f indene, 3a,4,4a,5,8,8a,9,9a-octahydro-
MOL FOR: C15 H18
MOL WT : 198.31
------------------------------ 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) = 4.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 264.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0117 (Modified Grain method)
VP (Pa, 25 deg C) : 1.56 (Modified Grain method)
Subcooled liquid VP: 0.021 mm Hg (25 deg C, Mod-Grain method)
: 2.79 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.117
log Kow used: 4.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.073702 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.01E-002 atm-m3/mole (5.08E+003 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: 2.733E-003 atm-m3/mole (2.769E+002 Pa-m3/mole)
VP: 0.0117 mm Hg (source: MPBPVP)
WS: 1.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.76 (KowWin est)
Log Kaw used: 0.311 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.449
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6531
Biowin2 (Non-Linear Model) : 0.5480
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7609 (weeks )
Biowin4 (Primary Survey Model) : 3.5616 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3057
Biowin6 (MITI Non-Linear Model): 0.0319
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4976
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.6420
BioHC Half-Life (days) : 438.5736
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.8 Pa (0.021 mm Hg)
Log Koa (Koawin est ): 4.449
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-006
Octanol/air (Koa) model: 6.9E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.87E-005
Mackay model : 8.57E-005
Octanol/air (Koa) model: 5.52E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.6928 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.021 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec
Half-Life = 0.029 Days (at 7E11 mol/cm3)
Half-Life = 41.256 Min
Fraction sorbed to airborne particulates (phi):
6.22E-005 (Junge-Pankow, Mackay avg)
5.52E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.982E+004 L/kg (MCI method)
Log Koc: 4.474 (MCI method)
Koc : 1.351E+004 L/kg (Kow method)
Log Koc: 4.131 (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 = 2.807 (BCF = 641.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7126 days (HL = 51.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.617 (BCF = 4138)
Log BAF Arnot-Gobas method (upper trophic) = 4.090 (BAF = 1.23e+004)
log Kow used: 4.76 (estimated)
Volatilization from Water:
Henry LC: 0.0501 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.453 hours
Half-Life from Model Lake : 133.9 hours (5.581 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.76 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 44.39 percent
Total to Air: 52.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.107 0.514 1000
Water 16 360 1000
Soil 70.4 720 1000
Sediment 13.6 3.24e+003 0
Persistence Time: 380 hr