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CAS Num: 051595-91-6
SMILES : OC(C(=CC(=C(CCC1)C)C1(C)C)C)C
CHEM : 3-Buten-2-ol, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
MOL FOR: C14 H24 O1
MOL WT : 208.35
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 288.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000143 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0191 (Modified Grain method)
Subcooled liquid VP: 0.00028 mm Hg (25 deg C, Mod-Grain method)
: 0.0374 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.706
log Kow used: 5.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 101.41 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 : 4.90E-005 atm-m3/mole (4.96E+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: 8.330E-006 atm-m3/mole (8.441E-001 Pa-m3/mole)
VP: 0.000143 mm Hg (source: MPBPVP)
WS: 4.71 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.19 (KowWin est)
Log Kaw used: -2.698 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.888
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) : 0.3378
Biowin6 (MITI Non-Linear Model): 0.2058
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3627
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): 0.0373 Pa (0.00028 mm Hg)
Log Koa (Koawin est ): 7.888
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.04E-005
Octanol/air (Koa) model: 1.9E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00289
Mackay model : 0.00639
Octanol/air (Koa) model: 0.00152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 296.6788 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.958 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1445.900635 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.141 Min
Fraction sorbed to airborne particulates (phi):
0.00464 (Junge-Pankow, Mackay avg)
0.00152 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 706.6 L/kg (MCI method)
Log Koc: 2.849 (MCI method)
Koc : 2423 L/kg (Kow method)
Log Koc: 3.384 (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 = 3.094 (BCF = 1241 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5868 days (HL = 3.862 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.143 (BCF = 1391)
Log BAF Arnot-Gobas method (upper trophic) = 3.189 (BAF = 1545)
log Kow used: 5.19 (estimated)
Volatilization from Water:
Henry LC: 4.9E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.72 hours
Half-Life from Model Lake : 325.2 hours (13.55 days)
Removal In Wastewater Treatment:
Total removal: 82.99 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 81.96 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00114 0.0186 1000
Water 16.3 900 1000
Soil 83.1 1.8e+003 1000
Sediment 0.63 8.1e+003 0
Persistence Time: 969 hr