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CAS Number: 53111-25-4
SMILES : CC1=CC2C(CC1)C(=CCCC2(C)C)C
CHEM : (4aR,9aS)-2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.13 (Modified Grain method)
Subcooled liquid VP: 0.0242 mm Hg (25 deg C, Mod-Grain method)
: 3.22 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.05849
log Kow used: 6.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.72174 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.15E-001 atm-m3/mole (8.26E+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: 7.356E-002 atm-m3/mole (7.453E+003 Pa-m3/mole)
VP: 0.016 mm Hg (source: MPBPVP)
WS: 0.0585 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.22 (KowWin est)
Log Kaw used: 1.523 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.697
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4663
Biowin2 (Non-Linear Model) : 0.1657
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3995 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2896
Biowin6 (MITI Non-Linear Model): 0.1041
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3646
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.7547
BioHC Half-Life (days) : 56.8425
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.23 Pa (0.0242 mm Hg)
Log Koa (Koawin est ): 4.697
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.3E-007
Octanol/air (Koa) model: 1.22E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.36E-005
Mackay model : 7.44E-005
Octanol/air (Koa) model: 9.77E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 185.4004 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.692 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.4E-005 (Junge-Pankow, Mackay avg)
9.77E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.784E+004 L/kg (MCI method)
Log Koc: 4.251 (MCI method)
Koc : 2.5E+005 L/kg (Kow method)
Log Koc: 5.398 (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 = 3.773 (BCF = 5930 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7891 days (HL = 61.53 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.001 (BCF = 1.003e+004)
Log BAF Arnot-Gobas method (upper trophic) = 5.819 (BAF = 6.591e+005)
log Kow used: 6.22 (estimated)
Volatilization from Water:
Henry LC: 0.815 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.46 hours
Half-Life from Model Lake : 135.8 hours (5.658 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.28 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 62.36 percent
Total to Air: 36.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.156 0.26 1000
Water 40.5 900 1000
Soil 20.8 1.8e+003 1000
Sediment 38.6 8.1e+003 0
Persistence Time: 200 hr