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CAS Number: 107715-18-4
SMILES : CC1(C2CCC1(C(=O)C23CCCC3)C)C
CHEM :
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 4.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 271.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00535 (Modified Grain method)
VP (Pa, 25 deg C) : 0.713 (Modified Grain method)
Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method)
: 2.02 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.325
log Kow used: 4.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.766 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.59E-005 atm-m3/mole (9.71E+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: 4.368E-004 atm-m3/mole (4.426E+001 Pa-m3/mole)
VP: 0.00535 mm Hg (source: MPBPVP)
WS: 3.33 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.79 (KowWin est)
Log Kaw used: -2.407 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.197
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1044
Biowin2 (Non-Linear Model) : 0.0039
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0844 (months )
Biowin4 (Primary Survey Model) : 3.0675 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5509
Biowin6 (MITI Non-Linear Model): 0.4869
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4778
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): 2.01 Pa (0.0151 mm Hg)
Log Koa (Koawin est ): 7.197
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-006
Octanol/air (Koa) model: 3.86E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-005
Mackay model : 0.000119
Octanol/air (Koa) model: 0.000309
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.8689 E-12 cm3/molecule-sec
Half-Life = 0.634 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.609 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.65E-005 (Junge-Pankow, Mackay avg)
0.000309 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1243 L/kg (MCI method)
Log Koc: 3.094 (MCI method)
Koc : 5891 L/kg (Kow method)
Log Koc: 3.770 (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 = 2.824 (BCF = 667.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3023 days (HL = 2.006 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.864 (BCF = 731.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.870 (BAF = 741)
log Kow used: 4.79 (estimated)
Volatilization from Water:
Henry LC: 9.59E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.24 hours
Half-Life from Model Lake : 232.1 hours (9.671 days)
Removal In Wastewater Treatment:
Total removal: 70.59 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 68.72 percent
Total to Air: 1.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.573 15.2 1000
Water 11 1.44e+003 1000
Soil 87.6 2.88e+003 1000
Sediment 0.899 1.3e+004 0
Persistence Time: 1.45e+003 hr