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CAS Number: 6831-17-0
SMILES : CC1CCCC2=CC(=O)C3C(C12C)C3(C)C
CHEM : (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopro
pa[a]naphthalen-2-one
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 4.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00162 (Modified Grain method)
VP (Pa, 25 deg C) : 0.215 (Modified Grain method)
Subcooled liquid VP: 0.00549 mm Hg (25 deg C, Mod-Grain method)
: 0.732 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.638
log Kow used: 4.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.89462 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.04E-005 atm-m3/mole (7.14E+000 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: 1.279E-004 atm-m3/mole (1.296E+001 Pa-m3/mole)
VP: 0.00162 mm Hg (source: MPBPVP)
WS: 3.64 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.67 (KowWin est)
Log Kaw used: -2.541 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.211
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2826
Biowin2 (Non-Linear Model) : 0.0181
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2699 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2036 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4199
Biowin6 (MITI Non-Linear Model): 0.1520
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8578
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.732 Pa (0.00549 mm Hg)
Log Koa (Koawin est ): 7.211
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.1E-006
Octanol/air (Koa) model: 3.99E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000148
Mackay model : 0.000328
Octanol/air (Koa) model: 0.000319
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 86.0620 E-12 cm3/molecule-sec
Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.491 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):
0.000238 (Junge-Pankow, Mackay avg)
0.000319 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2124 L/kg (MCI method)
Log Koc: 3.327 (MCI method)
Koc : 5056 L/kg (Kow method)
Log Koc: 3.704 (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 = 2.746 (BCF = 556.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6137 days (HL = 4.108 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.092 (BCF = 1235)
Log BAF Arnot-Gobas method (upper trophic) = 3.107 (BAF = 1281)
log Kow used: 4.67 (estimated)
Volatilization from Water:
Henry LC: 7.04E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.8 hours
Half-Life from Model Lake : 274.4 hours (11.43 days)
Removal In Wastewater Treatment:
Total removal: 65.23 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.50 percent
Total to Air: 1.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.154 2.66 1000
Water 14.4 900 1000
Soil 83.7 1.8e+003 1000
Sediment 1.73 8.1e+003 0
Persistence Time: 1e+003 hr