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CAS Num: 018339-16-7
SMILES : C12(C)C3CCC4(C)C=CCC4C3CCC1CC(=O)CC2
CHEM :
MOL FOR: C19 H28 O1
MOL WT : 272.43
------------------------------ 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) = 4.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 351.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.17E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00422 (Modified Grain method)
Subcooled liquid VP: 0.000257 mm Hg (25 deg C, Mod-Grain method)
: 0.0343 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.159
log Kow used: 4.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.495 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-004 atm-m3/mole (1.55E+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: 3.597E-006 atm-m3/mole (3.645E-001 Pa-m3/mole)
VP: 3.17E-005 mm Hg (source: MPBPVP)
WS: 3.16 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.39 (KowWin est)
Log Kaw used: -2.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.594
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2568
Biowin2 (Non-Linear Model) : 0.0085
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1504 (months )
Biowin4 (Primary Survey Model) : 3.1256 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3754
Biowin6 (MITI Non-Linear Model): 0.0964
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3328
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): 0.0343 Pa (0.000257 mm Hg)
Log Koa (Koawin est ): 6.594
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E-005
Octanol/air (Koa) model: 9.64E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00315
Mackay model : 0.00696
Octanol/air (Koa) model: 7.71E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.3028 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.421 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.00505 (Junge-Pankow, Mackay avg)
7.71E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.741E+004 L/kg (MCI method)
Log Koc: 4.438 (MCI method)
Koc : 3539 L/kg (Kow method)
Log Koc: 3.549 (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 = 2.563 (BCF = 365.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7075 days (HL = 5.099 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.057 (BCF = 1141)
Log BAF Arnot-Gobas method (upper trophic) = 3.070 (BAF = 1174)
log Kow used: 4.39 (estimated)
Volatilization from Water:
Henry LC: 0.000153 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8 hours
Half-Life from Model Lake : 225.7 hours (9.403 days)
Removal In Wastewater Treatment:
Total removal: 52.51 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 48.64 percent
Total to Air: 3.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0903 2.54 1000
Water 7.34 1.44e+003 1000
Soil 77.3 2.88e+003 1000
Sediment 15.3 1.3e+004 0
Persistence Time: 1.78e+003 hr