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CAS Number:
SMILES : O=CC(C)C1C(C(=CC1)C)(C)C
CHEM :
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 215.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.163 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 21.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 42.22
log Kow used: 3.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 395.17 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.98E-004 atm-m3/mole (4.03E+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: 8.446E-004 atm-m3/mole (8.558E+001 Pa-m3/mole)
VP: 0.163 mm Hg (source: MPBPVP)
WS: 42.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.72 (KowWin est)
Log Kaw used: -1.789 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.509
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7691
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6419 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6511 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6858
Biowin6 (MITI Non-Linear Model): 0.7275
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0138
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): 20.1 Pa (0.151 mm Hg)
Log Koa (Koawin est ): 5.509
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-007
Octanol/air (Koa) model: 7.93E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-006
Mackay model : 1.19E-005
Octanol/air (Koa) model: 6.34E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.5116 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.083 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
8.65E-006 (Junge-Pankow, Mackay avg)
6.34E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 72.58 L/kg (MCI method)
Log Koc: 1.861 (MCI method)
Koc : 566.8 L/kg (Kow method)
Log Koc: 2.753 (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 = 2.125 (BCF = 133.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1263 days (HL = 1.337 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.448 (BCF = 280.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.448 (BAF = 280.6)
log Kow used: 3.72 (estimated)
Volatilization from Water:
Henry LC: 0.000398 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.213 hours
Half-Life from Model Lake : 143.2 hours (5.965 days)
Removal In Wastewater Treatment:
Total removal: 30.31 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 17.63 percent
Total to Air: 12.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.378 1.37 1000
Water 30.2 900 1000
Soil 69.2 1.8e+003 1000
Sediment 0.163 8.1e+003 0
Persistence Time: 363 hr