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CAS Number:
SMILES : CC1=CCC2C3(C)CCCC(C)(C)C3CCC2O1
CHEM :
MOL FOR: C17 H28 O1
MOL WT : 248.41
------------------------------ 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) = 5.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000888 (Modified Grain method)
VP (Pa, 25 deg C) : 0.118 (Modified Grain method)
Subcooled liquid VP: 0.00319 mm Hg (25 deg C, Mod-Grain method)
: 0.425 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.011
log Kow used: 5.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5115 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 : 3.62E-002 atm-m3/mole (3.66E+003 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: 2.871E-004 atm-m3/mole (2.909E+001 Pa-m3/mole)
VP: 0.000888 mm Hg (source: MPBPVP)
WS: 1.01 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.13 (KowWin est)
Log Kaw used: 0.170 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.960
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0859
Biowin2 (Non-Linear Model) : 0.0006
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2173 (months )
Biowin4 (Primary Survey Model) : 3.1727 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2733
Biowin6 (MITI Non-Linear Model): 0.0564
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0832
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): 0.425 Pa (0.00319 mm Hg)
Log Koa (Koawin est ): 4.960
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.05E-006
Octanol/air (Koa) model: 2.24E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000255
Mackay model : 0.000564
Octanol/air (Koa) model: 1.79E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 146.9457 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.873 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec
Half-Life = 0.031 Days (at 7E11 mol/cm3)
Half-Life = 44.639 Min
Fraction sorbed to airborne particulates (phi):
0.000409 (Junge-Pankow, Mackay avg)
1.79E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.332E+004 L/kg (MCI method)
Log Koc: 4.124 (MCI method)
Koc : 4700 L/kg (Kow method)
Log Koc: 3.672 (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 = 3.049 (BCF = 1120 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1236 days (HL = 13.29 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.546 (BCF = 3517)
Log BAF Arnot-Gobas method (upper trophic) = 3.803 (BAF = 6349)
log Kow used: 5.13 (estimated)
Volatilization from Water:
Henry LC: 0.0362 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.634 hours
Half-Life from Model Lake : 150 hours (6.249 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.00 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 56.97 percent
Total to Air: 38.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0876 0.522 1000
Water 13 1.44e+003 1000
Soil 73.7 2.88e+003 1000
Sediment 13.2 1.3e+004 0
Persistence Time: 644 hr