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CAS Number: 41429-52-1
SMILES : CC12CCC3CC1C=CCC2(C3(C)C)O
CHEM :
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 270.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000325 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0433 (Modified Grain method)
Subcooled liquid VP: 0.000859 mm Hg (25 deg C, Mod-Grain method)
: 0.114 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 180.6
log Kow used: 3.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.886 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.08E-006 atm-m3/mole (8.18E-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: 4.886E-007 atm-m3/mole (4.950E-002 Pa-m3/mole)
VP: 0.000325 mm Hg (source: MPBPVP)
WS: 181 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.35 (KowWin est)
Log Kaw used: -3.481 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.831
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0975
Biowin2 (Non-Linear Model) : 0.0061
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1068 (months )
Biowin4 (Primary Survey Model) : 3.0897 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4186
Biowin6 (MITI Non-Linear Model): 0.1929
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9535
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): 0.115 Pa (0.000859 mm Hg)
Log Koa (Koawin est ): 6.831
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.62E-005
Octanol/air (Koa) model: 1.66E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000945
Mackay model : 0.00209
Octanol/air (Koa) model: 0.000133
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.3753 E-12 cm3/molecule-sec
Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.798 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
0.00152 (Junge-Pankow, Mackay avg)
0.000133 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 772.6 L/kg (MCI method)
Log Koc: 2.888 (MCI method)
Koc : 232.6 L/kg (Kow method)
Log Koc: 2.367 (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 = 1.878 (BCF = 75.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0594 days (HL = 1.146 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.201 (BCF = 158.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.201 (BAF = 158.9)
log Kow used: 3.35 (estimated)
Volatilization from Water:
Henry LC: 8.08E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 105.5 hours (4.398 days)
Half-Life from Model Lake : 1272 hours (53 days)
Removal In Wastewater Treatment:
Total removal: 10.43 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.86 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.033 0.995 1000
Water 14.7 1.44e+003 1000
Soil 84.6 2.88e+003 1000
Sediment 0.719 1.3e+004 0
Persistence Time: 1.53e+003 hr