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CAS Number:
SMILES : CC(C)C1CCC2(CCCC2C1C(=O)C)C
CHEM :
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ 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) = 4.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 274.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00684 (Modified Grain method)
VP (Pa, 25 deg C) : 0.912 (Modified Grain method)
Subcooled liquid VP: 0.0127 mm Hg (25 deg C, Mod-Grain method)
: 1.69 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.521
log Kow used: 4.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.526 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 3.069E-004 atm-m3/mole (3.110E+001 Pa-m3/mole)
VP: 0.00684 mm Hg (source: MPBPVP)
WS: 6.52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.34 (KowWin est)
Log Kaw used: -1.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.268
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4646
Biowin2 (Non-Linear Model) : 0.0891
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4732 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3229
Biowin6 (MITI Non-Linear Model): 0.1313
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8559
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): 1.69 Pa (0.0127 mm Hg)
Log Koa (Koawin est ): 6.268
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E-006
Octanol/air (Koa) model: 4.55E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.4E-005
Mackay model : 0.000142
Octanol/air (Koa) model: 3.64E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.5029 E-12 cm3/molecule-sec
Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.350 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000103 (Junge-Pankow, Mackay avg)
3.64E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2275 L/kg (MCI method)
Log Koc: 3.357 (MCI method)
Koc : 3321 L/kg (Kow method)
Log Koc: 3.521 (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 = 2.533 (BCF = 341.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7052 days (HL = 5.073 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.036 (BCF = 1087)
Log BAF Arnot-Gobas method (upper trophic) = 3.047 (BAF = 1115)
log Kow used: 4.34 (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: 49.33 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 46.23 percent
Total to Air: 2.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.494 8.7 1000
Water 13.4 900 1000
Soil 84.3 1.8e+003 1000
Sediment 1.73 8.1e+003 0
Persistence Time: 992 hr