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CAS Number:
SMILES : CC(C)C(=O)C1CCC2(O)CCCC(C)C12C
CHEM :
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 2.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00186 (Modified Grain method)
Subcooled liquid VP: 6.5E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00866 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 332
log Kow used: 2.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 402.58 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-008 atm-m3/mole (1.07E-003 Pa-m3/mole)
Group Method: 1.41E-009 atm-m3/mole (1.43E-004 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: 1.313E-008 atm-m3/mole (1.331E-003 Pa-m3/mole)
VP: 1.39E-005 mm Hg (source: MPBPVP)
WS: 332 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (KowWin est)
Log Kaw used: -6.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.203
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2730
Biowin2 (Non-Linear Model) : 0.0137
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2257 (months )
Biowin4 (Primary Survey Model) : 3.1747 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3304
Biowin6 (MITI Non-Linear Model): 0.1391
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2296
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): 0.00867 Pa (6.5E-005 mm Hg)
Log Koa (Koawin est ): 9.203
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000346
Octanol/air (Koa) model: 0.000392
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0123
Mackay model : 0.0269
Octanol/air (Koa) model: 0.0304
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.1872 E-12 cm3/molecule-sec
Half-Life = 0.530 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.358 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0196 (Junge-Pankow, Mackay avg)
0.0304 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 171 L/kg (MCI method)
Log Koc: 2.233 (MCI method)
Koc : 190.6 L/kg (Kow method)
Log Koc: 2.280 (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 = 1.542 (BCF = 34.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1086 days (HL = 0.7788 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.778 (BCF = 59.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.778 (BAF = 59.98)
log Kow used: 2.84 (estimated)
Volatilization from Water:
Henry LC: 1.41E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.411E+005 hours (2.671E+004 days)
Half-Life from Model Lake : 6.994E+006 hours (2.914E+005 days)
Removal In Wastewater Treatment:
Total removal: 4.54 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.42 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00775 12.7 1000
Water 13.5 1.44e+003 1000
Soil 86.4 2.88e+003 1000
Sediment 0.146 1.3e+004 0
Persistence Time: 2.42e+003 hr