SMILES : OC(C=CC(=C(CCC1)C)C1(C)C)C
CHEM : 3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CAS NUM: 022029-76-1
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ 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) = 4.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 277.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000309 (Modified Grain method)
Subcooled liquid VP: 0.000578 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): 16.29
log Kow used: 4.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 198.2 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 : 3.12E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.850E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (KowWin est)
Log Kaw used: -2.894 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.544
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6298
Biowin2 (Non-Linear Model) : 0.4119
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7176 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5434 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3853
Biowin6 (MITI Non-Linear Model): 0.2816
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3566
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): 0.0771 Pa (0.000578 mm Hg)
Log Koa (Koawin est ): 7.544
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.89E-005
Octanol/air (Koa) model: 8.59E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0014
Mackay model : 0.0031
Octanol/air (Koa) model: 0.000687
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 271.5428 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.361 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.419 Min
Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 334.5
Log Koc: 2.524
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 = 2.878 (BCF = 754.5)
log Kow used: 4.65 (estimated)
Volatilization from Water:
Henry LC: 3.12E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 43.31 hours (1.805 days)
Half-Life from Model Lake : 417.8 hours (17.41 days)
Removal In Wastewater Treatment:
Total removal: 63.94 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 62.81 percent
Total to Air: 0.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00502 0.109 1000
Water 13.1 900 1000
Soil 73.1 1.8e+003 1000
Sediment 13.8 8.1e+003 0
Persistence Time: 1.18e+003 hr