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CAS Number: 676125-00-1
SMILES : CC1(CC(C=C2C13CCC(C3)C2(C)C)OC)C
CHEM :
MOL FOR: C16 H26 O1
MOL WT : 234.38
------------------------------ 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) = 4.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 270.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00596 (Modified Grain method)
VP (Pa, 25 deg C) : 0.795 (Modified Grain method)
Subcooled liquid VP: 0.0154 mm Hg (25 deg C, Mod-Grain method)
: 2.06 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.742
log Kow used: 4.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7909 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 : 4.05E-003 atm-m3/mole (4.11E+002 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: 1.055E-003 atm-m3/mole (1.069E+002 Pa-m3/mole)
VP: 0.00596 mm Hg (source: MPBPVP)
WS: 1.74 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.94 (KowWin est)
Log Kaw used: -0.781 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.721
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2632
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0362 (months )
Biowin4 (Primary Survey Model) : 3.0395 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3312
Biowin6 (MITI Non-Linear Model): 0.0880
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2964
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): 2.05 Pa (0.0154 mm Hg)
Log Koa (Koawin est ): 5.721
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.46E-006
Octanol/air (Koa) model: 1.29E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.28E-005
Mackay model : 0.000117
Octanol/air (Koa) model: 1.03E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.2338 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.186 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):
8.48E-005 (Junge-Pankow, Mackay avg)
1.03E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6482 L/kg (MCI method)
Log Koc: 3.812 (MCI method)
Koc : 3689 L/kg (Kow method)
Log Koc: 3.567 (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 = 2.926 (BCF = 843.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8438 days (HL = 6.979 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.317 (BCF = 2075)
Log BAF Arnot-Gobas method (upper trophic) = 3.389 (BAF = 2449)
log Kow used: 4.94 (estimated)
Volatilization from Water:
Henry LC: 0.00405 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.784 hours
Half-Life from Model Lake : 147.8 hours (6.159 days)
Removal In Wastewater Treatment:
Total removal: 84.46 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 64.67 percent
Total to Air: 19.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.177 2.16 1000
Water 8.02 1.44e+003 1000
Soil 87.9 2.88e+003 1000
Sediment 3.88 1.3e+004 0
Persistence Time: 1.09e+003 hr