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CAS Number: 5090-54-0
SMILES : CC(C)C1CCC2(CCCC(=O)C2(C1)C)C
CHEM : (7R)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen
-1-one
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ 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) = 4.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00268 (Modified Grain method)
VP (Pa, 25 deg C) : 0.357 (Modified Grain method)
Subcooled liquid VP: 0.00717 mm Hg (25 deg C, Mod-Grain method)
: 0.956 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.101
log Kow used: 4.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.829 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.89E-004 atm-m3/mole (2.92E+001 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: 2.529E-004 atm-m3/mole (2.562E+001 Pa-m3/mole)
VP: 0.00268 mm Hg (source: MPBPVP)
WS: 3.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.72 (KowWin est)
Log Kaw used: -1.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.648
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2806
Biowin2 (Non-Linear Model) : 0.0172
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2610 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1978 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3853
Biowin6 (MITI Non-Linear Model): 0.2699
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3890
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): 0.956 Pa (0.00717 mm Hg)
Log Koa (Koawin est ): 6.648
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.14E-006
Octanol/air (Koa) model: 1.09E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000113
Mackay model : 0.000251
Octanol/air (Koa) model: 8.73E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.0901 E-12 cm3/molecule-sec
Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.086 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000182 (Junge-Pankow, Mackay avg)
8.73E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2103 L/kg (MCI method)
Log Koc: 3.323 (MCI method)
Koc : 5389 L/kg (Kow method)
Log Koc: 3.731 (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 = 2.783 (BCF = 606.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5940 days (HL = 3.927 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.090 (BCF = 1231)
Log BAF Arnot-Gobas method (upper trophic) = 3.107 (BAF = 1278)
log Kow used: 4.72 (estimated)
Volatilization from Water:
Henry LC: 0.000289 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.543 hours
Half-Life from Model Lake : 174.6 hours (7.275 days)
Removal In Wastewater Treatment:
Total removal: 68.89 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 64.65 percent
Total to Air: 3.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.795 12.2 1000
Water 11.6 900 1000
Soil 86.2 1.8e+003 1000
Sediment 1.38 8.1e+003 0
Persistence Time: 934 hr