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CAS Num: 000475-20-7
SMILES : C(C(C(C1=C)C2)C(CCC3)(C)C)(C13C)C2
CHEM : 1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-, 1S-(1.al
pha.,3a.beta.,4.alpha.,8a.beta.) -
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ 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) = 5.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 239.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0187 (Modified Grain method)
VP (Pa, 25 deg C) : 2.5 (Modified Grain method)
BP (exp database): 258 deg C
Subcooled liquid VP: 0.0291 mm Hg (25 deg C, Mod-Grain method)
: 3.89 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: 5.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.032021 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.93E-001 atm-m3/mole (2.97E+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: 1.991E-002 atm-m3/mole (2.018E+003 Pa-m3/mole)
VP: 0.0187 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: 5.48 (KowWin est)
Log Kaw used: 1.078 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.402
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2824
Biowin2 (Non-Linear Model) : 0.0342
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3233 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2460 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3890
Biowin6 (MITI Non-Linear Model): 0.1589
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6999
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 3.6699
BioHC Half-Life (days) : 4676.2314
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.88 Pa (0.0291 mm Hg)
Log Koa (Koawin est ): 4.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.73E-007
Octanol/air (Koa) model: 6.19E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.79E-005
Mackay model : 6.19E-005
Octanol/air (Koa) model: 4.96E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.1093 E-12 cm3/molecule-sec
Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.067 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
4.49E-005 (Junge-Pankow, Mackay avg)
4.96E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.705E+004 L/kg (MCI method)
Log Koc: 4.232 (MCI method)
Koc : 5.698E+004 L/kg (Kow method)
Log Koc: 4.756 (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 = 3.282 (BCF = 1916 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1258 days (HL = 13.36 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.599 (BCF = 3971)
Log BAF Arnot-Gobas method (upper trophic) = 4.049 (BAF = 1.121e+004)
log Kow used: 5.48 (estimated)
Volatilization from Water:
Henry LC: 0.293 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.462 hours
Half-Life from Model Lake : 135.8 hours (5.659 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.27 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 57.23 percent
Total to Air: 41.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.89 4.46 1000
Water 30 900 1000
Soil 39 1.8e+003 1000
Sediment 29.1 8.1e+003 0
Persistence Time: 260 hr