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CAS Number: 34545-88-5
SMILES : CC1=CC2=CC(=O)CCC2CC1
CHEM : 7-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
MOL FOR: C11 H14 O1
MOL WT : 162.23
------------------------------ 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) = 3.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0165 (Modified Grain method)
VP (Pa, 25 deg C) : 2.2 (Modified Grain method)
Subcooled liquid VP: 0.0277 mm Hg (25 deg C, Mod-Grain method)
: 3.69 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 174.7
log Kow used: 3.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86.728 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 : 4.35E-005 atm-m3/mole (4.41E+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: 2.016E-005 atm-m3/mole (2.043E+000 Pa-m3/mole)
VP: 0.0165 mm Hg (source: MPBPVP)
WS: 175 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.02 (KowWin est)
Log Kaw used: -2.750 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.770
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6771
Biowin2 (Non-Linear Model) : 0.5627
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8182 (weeks )
Biowin4 (Primary Survey Model) : 3.5915 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4514
Biowin6 (MITI Non-Linear Model): 0.3938
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2230
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): 3.69 Pa (0.0277 mm Hg)
Log Koa (Koawin est ): 5.770
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.12E-007
Octanol/air (Koa) model: 1.45E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.93E-005
Mackay model : 6.5E-005
Octanol/air (Koa) model: 1.16E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 244.9749 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.524 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.419 Min
Fraction sorbed to airborne particulates (phi):
4.72E-005 (Junge-Pankow, Mackay avg)
1.16E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 295.4 L/kg (MCI method)
Log Koc: 2.470 (MCI method)
Koc : 618.2 L/kg (Kow method)
Log Koc: 2.791 (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 = 1.662 (BCF = 45.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2844 days (HL = 1.925 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.995 (BCF = 98.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.995 (BAF = 98.96)
log Kow used: 3.02 (estimated)
Volatilization from Water:
Henry LC: 4.35E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.44 hours
Half-Life from Model Lake : 308 hours (12.83 days)
Removal In Wastewater Treatment:
Total removal: 7.98 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.66 percent
Total to Air: 2.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0142 0.111 1000
Water 24.2 360 1000
Soil 75.5 720 1000
Sediment 0.312 3.24e+003 0
Persistence Time: 430 hr