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CAS Num: 001137-12-8
SMILES : C(C(C12)C23C)C(C1C(C4)(C)C)C3(CC4)C
CHEM : 1,2,4-Methenoazulene, decahydro-1,5,5,8a-tetramethyl-, [1S-(1.alpha.,
2.alpha.,3a.beta.,4.alpha.,8a.beta.,9R*)]- (9CI)
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) = 5.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 227.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0859 (Modified Grain method)
VP (Pa, 25 deg C) : 11.5 (Modified Grain method)
Subcooled liquid VP: 0.129 mm Hg (25 deg C, Mod-Grain method)
: 17.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1974
log Kow used: 5.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0040156 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.80E-001 atm-m3/mole (2.84E+004 Pa-m3/mole)
Group Method: 2.39E-002 atm-m3/mole (2.42E+003 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: 1.170E-001 atm-m3/mole (1.186E+004 Pa-m3/mole)
VP: 0.0859 mm Hg (source: MPBPVP)
WS: 0.197 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.60 (KowWin est)
Log Kaw used: 1.059 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.541
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0985
Biowin2 (Non-Linear Model) : 0.0063
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1112 (months )
Biowin4 (Primary Survey Model) : 3.0926 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4374
Biowin6 (MITI Non-Linear Model): 0.1583
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8071
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5993
BioHC Half-Life (days) : 39.7455
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 17.2 Pa (0.129 mm Hg)
Log Koa (Koawin est ): 4.541
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-007
Octanol/air (Koa) model: 8.53E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.3E-006
Mackay model : 1.4E-005
Octanol/air (Koa) model: 6.82E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.3520 E-12 cm3/molecule-sec
Half-Life = 1.144 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.725 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.01E-005 (Junge-Pankow, Mackay avg)
6.82E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.628E+004 L/kg (MCI method)
Log Koc: 4.212 (MCI method)
Koc : 7.242E+004 L/kg (Kow method)
Log Koc: 4.860 (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 = 3.365 (BCF = 2317 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0448 days (HL = 11.09 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.542 (BCF = 3480)
Log BAF Arnot-Gobas method (upper trophic) = 3.989 (BAF = 9747)
log Kow used: 5.60 (estimated)
Volatilization from Water:
Henry LC: 0.28 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: 99.16 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 58.89 percent
Total to Air: 40.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.54 27.5 1000
Water 26.6 1.44e+003 1000
Soil 33.5 2.88e+003 1000
Sediment 32.4 1.3e+004 0
Persistence Time: 317 hr