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CAS Number: 28219-61-6
SMILES : OCC(=CCC(C(C(=C1)C)(C)C)C1)CC
CHEM : 2-Buten-1-ol, 2-ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
MOL FOR: C14 H24 O1
MOL WT : 208.35
------------------------------ 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) = 5.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.18E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00958 (Modified Grain method)
Subcooled liquid VP: 0.000153 mm Hg (25 deg C, Mod-Grain method)
: 0.0204 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.256
log Kow used: 5.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.877 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.09E-005 atm-m3/mole (5.16E+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: 3.745E-006 atm-m3/mole (3.795E-001 Pa-m3/mole)
VP: 7.18E-005 mm Hg (source: MPBPVP)
WS: 5.26 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.14 (KowWin est)
Log Kaw used: -2.682 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.822
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6232
Biowin2 (Non-Linear Model) : 0.3647
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6866 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5232 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5155
Biowin6 (MITI Non-Linear Model): 0.3646
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1667
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): 0.0204 Pa (0.000153 mm Hg)
Log Koa (Koawin est ): 7.822
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000147
Octanol/air (Koa) model: 1.63E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00528
Mackay model : 0.0116
Octanol/air (Koa) model: 0.0013
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 182.9754 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.701 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Fraction sorbed to airborne particulates (phi):
0.00846 (Junge-Pankow, Mackay avg)
0.0013 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 872.1 L/kg (MCI method)
Log Koc: 2.941 (MCI method)
Koc : 2274 L/kg (Kow method)
Log Koc: 3.357 (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 = 3.057 (BCF = 1139 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5071 days (HL = 3.215 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.071 (BCF = 1177)
Log BAF Arnot-Gobas method (upper trophic) = 3.100 (BAF = 1258)
log Kow used: 5.14 (estimated)
Volatilization from Water:
Henry LC: 5.09E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.08 hours
Half-Life from Model Lake : 318.2 hours (13.26 days)
Removal In Wastewater Treatment:
Total removal: 81.80 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.74 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0236 0.393 1000
Water 15.9 900 1000
Soil 83.3 1.8e+003 1000
Sediment 0.764 8.1e+003 0
Persistence Time: 979 hr