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CAS Number:
SMILES : CC1(C2CCC3(CCC=CC3(C2)O1)C)C
CHEM :
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.026 (Modified Grain method)
VP (Pa, 25 deg C) : 3.47 (Modified Grain method)
Subcooled liquid VP: 0.0459 mm Hg (25 deg C, Mod-Grain method)
: 6.12 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.36
log Kow used: 3.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.45E-004 atm-m3/mole (2.48E+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: 4.315E-004 atm-m3/mole (4.372E+001 Pa-m3/mole)
VP: 0.026 mm Hg (source: MPBPVP)
WS: 16.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.97 (KowWin est)
Log Kaw used: -1.999 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.969
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2498
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0982 (months )
Biowin4 (Primary Survey Model) : 3.0800 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4273
Biowin6 (MITI Non-Linear Model): 0.2364
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3702
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): 6.12 Pa (0.0459 mm Hg)
Log Koa (Koawin est ): 5.969
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.9E-007
Octanol/air (Koa) model: 2.29E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.77E-005
Mackay model : 3.92E-005
Octanol/air (Koa) model: 1.83E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.0551 E-12 cm3/molecule-sec
Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.781 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):
2.85E-005 (Junge-Pankow, Mackay avg)
1.83E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2318 L/kg (MCI method)
Log Koc: 3.365 (MCI method)
Koc : 1073 L/kg (Kow method)
Log Koc: 3.030 (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 = 2.290 (BCF = 194.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3115 days (HL = 2.049 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.663 (BCF = 460)
Log BAF Arnot-Gobas method (upper trophic) = 2.664 (BAF = 460.9)
log Kow used: 3.97 (estimated)
Volatilization from Water:
Henry LC: 0.000245 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.898 hours
Half-Life from Model Lake : 173.9 hours (7.245 days)
Removal In Wastewater Treatment:
Total removal: 35.00 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 27.27 percent
Total to Air: 7.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.155 3.1 1000
Water 8.79 1.44e+003 1000
Soil 89.6 2.88e+003 1000
Sediment 1.43 1.3e+004 0
Persistence Time: 1.41e+003 hr