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CAS Number: 52061-43-5
SMILES : CC1CCC(=O)C2C1(Cc3c(C2)occ3C)C
CHEM :
MOL FOR: C15 H20 O2
MOL WT : 232.33
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 4.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00011 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0147 (Modified Grain method)
Subcooled liquid VP: 0.000613 mm Hg (25 deg C, Mod-Grain method)
: 0.0817 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.11
log Kow used: 4.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.504 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.17E-006 atm-m3/mole (5.24E-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: 3.326E-006 atm-m3/mole (3.370E-001 Pa-m3/mole)
VP: 0.00011 mm Hg (source: MPBPVP)
WS: 10.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.06 (KowWin est)
Log Kaw used: -3.675 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.735
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6239
Biowin2 (Non-Linear Model) : 0.3241
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2266 (months )
Biowin4 (Primary Survey Model) : 3.1313 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2098
Biowin6 (MITI Non-Linear Model): 0.0746
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9211
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): 0.0817 Pa (0.000613 mm Hg)
Log Koa (Koawin est ): 7.735
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.67E-005
Octanol/air (Koa) model: 1.33E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00132
Mackay model : 0.00293
Octanol/air (Koa) model: 0.00107
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 172.6736 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.743 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00213 (Junge-Pankow, Mackay avg)
0.00107 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4487 L/kg (MCI method)
Log Koc: 3.652 (MCI method)
Koc : 2325 L/kg (Kow method)
Log Koc: 3.366 (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 v3.01):
Log BCF from regression-based method = 2.345 (BCF = 221.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3250 days (HL = 0.4731 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.236 (BCF = 172)
Log BAF Arnot-Gobas method (upper trophic) = 2.236 (BAF = 172.1)
log Kow used: 4.06 (estimated)
Volatilization from Water:
Henry LC: 5.17E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 174.2 hours (7.257 days)
Half-Life from Model Lake : 2028 hours (84.49 days)
Removal In Wastewater Treatment:
Total removal: 33.04 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.50 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0436 1.49 1000
Water 13.1 1.44e+003 1000
Soil 82.6 2.88e+003 1000
Sediment 4.31 1.3e+004 0
Persistence Time: 1.66e+003 hr