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)-
CAS NUM: 051595-91-6
MOL FOR: C14 H24 O1
MOL WT : 208.35
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
Subcooled liquid VP: 0.00028 mm Hg (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 v0.99h):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.90E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.330E-006 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 553
Log Koc: 2.743
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.299 (BCF = 1991)
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: 30.09 hours (1.254 days)
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 0.000709 0.0186 1000
Water 9.14 900 1000
Soil 59.5 1.8e+003 1000
Sediment 31.4 8.1e+003 0
Persistence Time: 1.45e+003 hr