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CAS Num: 014727-47-0
SMILES : C1C2C(CCC1(C)CC2(=O))C(C)(C)C(C)C
CHEM :
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 275.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00549 (Modified Grain method)
VP (Pa, 25 deg C) : 0.732 (Modified Grain method)
Subcooled liquid VP: 0.012 mm Hg (25 deg C, Mod-Grain method)
: 1.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.8969
log Kow used: 5.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.6162 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: 1.07E-004 atm-m3/mole (1.08E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.791E-003 atm-m3/mole (1.815E+002 Pa-m3/mole)
VP: 0.00549 mm Hg (source: MPBPVP)
WS: 0.897 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.35 (KowWin est)
Log Kaw used: -1.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.278
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) : 0.3587
Biowin6 (MITI Non-Linear Model): 0.1711
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1891
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): 1.6 Pa (0.012 mm Hg)
Log Koa (Koawin est ): 7.278
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.87E-006
Octanol/air (Koa) model: 4.66E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.77E-005
Mackay model : 0.00015
Octanol/air (Koa) model: 0.000372
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3230 E-12 cm3/molecule-sec
Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.750 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000109 (Junge-Pankow, Mackay avg)
0.000372 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1804 L/kg (MCI method)
Log Koc: 3.256 (MCI method)
Koc : 1.202E+004 L/kg (Kow method)
Log Koc: 4.080 (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 = 3.199 (BCF = 1581 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8531 days (HL = 7.131 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.378 (BCF = 2386)
Log BAF Arnot-Gobas method (upper trophic) = 3.548 (BAF = 3536)
log Kow used: 5.35 (estimated)
Volatilization from Water:
Henry LC: 0.000107 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.681 hours
Half-Life from Model Lake : 230.7 hours (9.61 days)
Removal In Wastewater Treatment:
Total removal: 86.21 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.02 percent
Total to Air: 0.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.638 11.5 1000
Water 13.7 900 1000
Soil 84.3 1.8e+003 1000
Sediment 1.38 8.1e+003 0
Persistence Time: 984 hr