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CAS Num: 023361-88-8
SMILES : O=C(C(C(CCC(C1)(C)C)C)C1)C
CHEM : Ethanone, 1-(2,5,5-trimethylcycloheptyl)-
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 232.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.109 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 29.66
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 210.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.80E-004 atm-m3/mole (2.84E+001 Pa-m3/mole)
Group Method: 2.28E-004 atm-m3/mole (2.31E+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: 8.816E-004 atm-m3/mole (8.932E+001 Pa-m3/mole)
VP: 0.109 mm Hg (source: MPBPVP)
WS: 29.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -1.941 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4837
Biowin2 (Non-Linear Model) : 0.1473
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5617 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4091 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4606
Biowin6 (MITI Non-Linear Model): 0.3230
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6095
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): 13.7 Pa (0.103 mm Hg)
Log Koa (Koawin est ): 5.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-007
Octanol/air (Koa) model: 1.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-006
Mackay model : 1.75E-005
Octanol/air (Koa) model: 1.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.8308 E-12 cm3/molecule-sec
Half-Life = 0.513 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.162 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.27E-005 (Junge-Pankow, Mackay avg)
1.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 361.5 L/kg (MCI method)
Log Koc: 2.558 (MCI method)
Koc : 1691 L/kg (Kow method)
Log Koc: 3.228 (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 = 2.184 (BCF = 152.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0799 days (HL = 1.202 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.464 (BCF = 291.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.465 (BAF = 291.5)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 0.000228 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.845 hours
Half-Life from Model Lake : 166.1 hours (6.92 days)
Removal In Wastewater Treatment:
Total removal: 28.99 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 21.06 percent
Total to Air: 7.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.07 12.3 1000
Water 15.4 900 1000
Soil 83.2 1.8e+003 1000
Sediment 0.312 8.1e+003 0
Persistence Time: 768 hr