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CAS Number: 66389-06-8
SMILES : CC1(CCC(C=C1)C2(CCCC2(C)C)C)O
CHEM :
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ 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) = 5.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 288.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.58E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0114 (Modified Grain method)
Subcooled liquid VP: 0.000283 mm Hg (25 deg C, Mod-Grain method)
: 0.0377 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.664
log Kow used: 5.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.557 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-005 atm-m3/mole (2.46E+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: 9.424E-006 atm-m3/mole (9.548E-001 Pa-m3/mole)
VP: 8.58E-005 mm Hg (source: MPBPVP)
WS: 2.66 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.40 (KowWin est)
Log Kaw used: -3.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.403
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0899
Biowin2 (Non-Linear Model) : 0.0049
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0714 (months )
Biowin4 (Primary Survey Model) : 3.0666 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3785
Biowin6 (MITI Non-Linear Model): 0.1811
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1926
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): 0.0377 Pa (0.000283 mm Hg)
Log Koa (Koawin est ): 8.403
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.95E-005
Octanol/air (Koa) model: 6.21E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00286
Mackay model : 0.00632
Octanol/air (Koa) model: 0.00494
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.9853 E-12 cm3/molecule-sec
Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.861 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):
0.00459 (Junge-Pankow, Mackay avg)
0.00494 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1179 L/kg (MCI method)
Log Koc: 3.071 (MCI method)
Koc : 3166 L/kg (Kow method)
Log Koc: 3.501 (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 = 3.228 (BCF = 1689 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3280 days (HL = 2.128 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.911 (BCF = 814.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.935 (BAF = 861.3)
log Kow used: 5.40 (estimated)
Volatilization from Water:
Henry LC: 2.43E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 37.45 hours (1.56 days)
Half-Life from Model Lake : 533.6 hours (22.23 days)
Removal In Wastewater Treatment:
Total removal: 86.91 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.07 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.112 3.22 1000
Water 13.2 1.44e+003 1000
Soil 85.7 2.88e+003 1000
Sediment 1.01 1.3e+004 0
Persistence Time: 1.53e+003 hr