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CAS Number:
SMILES : O=C1C(O)(C2(C(C1)C)CC(CC(C)(C)C2)C)C
CHEM :
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 4.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.64E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000751 (Modified Grain method)
Subcooled liquid VP: 3.37E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00449 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 15.31
log Kow used: 4.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.649 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.50E-005 atm-m3/mole (4.56E+000 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: 1.155E-007 atm-m3/mole (1.171E-002 Pa-m3/mole)
VP: 5.64E-006 mm Hg (source: MPBPVP)
WS: 15.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.41 (KowWin est)
Log Kaw used: -2.735 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.145
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0891
Biowin2 (Non-Linear Model) : 0.0025
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0136 (months )
Biowin4 (Primary Survey Model) : 3.0213 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4294
Biowin6 (MITI Non-Linear Model): 0.1764
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3575
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): 0.00449 Pa (3.37E-005 mm Hg)
Log Koa (Koawin est ): 7.145
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000668
Octanol/air (Koa) model: 3.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0235
Mackay model : 0.0507
Octanol/air (Koa) model: 0.000274
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.0211 E-12 cm3/molecule-sec
Half-Life = 0.712 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.545 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0371 (Junge-Pankow, Mackay avg)
0.000274 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 131.3 L/kg (MCI method)
Log Koc: 2.118 (MCI method)
Koc : 1408 L/kg (Kow method)
Log Koc: 3.149 (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 = 2.574 (BCF = 375.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4139 days (HL = 2.594 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.883 (BCF = 764.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.887 (BAF = 771.3)
log Kow used: 4.41 (estimated)
Volatilization from Water:
Henry LC: 4.5E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 21.66 hours
Half-Life from Model Lake : 365.8 hours (15.24 days)
Removal In Wastewater Treatment:
Total removal: 51.98 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 50.39 percent
Total to Air: 1.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.822 17.1 1000
Water 19.2 1.44e+003 1000
Soil 79.8 2.88e+003 1000
Sediment 0.166 1.3e+004 0
Persistence Time: 1.12e+003 hr