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CAS Number: 95910-36-4
SMILES : CC1CCC2C(C2(C)C)C3=C1CCC3C
CHEM : (1aR,4R,7R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclop
ropa[e]azulene
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0204 (Modified Grain method)
VP (Pa, 25 deg C) : 2.72 (Modified Grain method)
Subcooled liquid VP: 0.0376 mm Hg (25 deg C, Mod-Grain method)
: 5.02 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.03257
log Kow used: 6.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.047655 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.30E-001 atm-m3/mole (2.33E+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: 1.684E-001 atm-m3/mole (1.707E+004 Pa-m3/mole)
VP: 0.0204 mm Hg (source: MPBPVP)
WS: 0.0326 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.52 (KowWin est)
Log Kaw used: 0.973 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.547
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) : 0.3021
Biowin6 (MITI Non-Linear Model): 0.0781
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1387
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 3.1928
BioHC Half-Life (days) : 1558.9830
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.01 Pa (0.0376 mm Hg)
Log Koa (Koawin est ): 5.547
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.98E-007
Octanol/air (Koa) model: 8.65E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.16E-005
Mackay model : 4.79E-005
Octanol/air (Koa) model: 6.92E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.3027 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.094 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 13.752 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.47E-005 (Junge-Pankow, Mackay avg)
6.92E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.843E+004 L/kg (MCI method)
Log Koc: 4.265 (MCI method)
Koc : 4.553E+005 L/kg (Kow method)
Log Koc: 5.658 (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 = 3.969 (BCF = 9322 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7081 days (HL = 51.06 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.877 (BCF = 7539)
Log BAF Arnot-Gobas method (upper trophic) = 5.899 (BAF = 7.922e+005)
log Kow used: 6.52 (estimated)
Volatilization from Water:
Henry LC: 0.23 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: 97.12 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 74.08 percent
Total to Air: 22.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.08 0.207 1000
Water 28.5 900 1000
Soil 45.3 1.8e+003 1000
Sediment 26.1 8.1e+003 0
Persistence Time: 295 hr