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CAS Num: 068555-61-3
SMILES : O=C(OC(C(=CC(C(=CCC1)C)C1(C)C)C)C)C
CHEM : 3-Buten-2-ol, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetat
e
MOL FOR: C16 H26 O2
MOL WT : 250.38
------------------------------ 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) = 6.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 298.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0012 (Modified Grain method)
VP (Pa, 25 deg C) : 0.159 (Modified Grain method)
Subcooled liquid VP: 0.00216 mm Hg (25 deg C, Mod-Grain method)
: 0.288 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1544
log Kow used: 6.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4792 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.31E-003 atm-m3/mole (3.36E+002 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: 2.560E-003 atm-m3/mole (2.594E+002 Pa-m3/mole)
VP: 0.0012 mm Hg (source: MPBPVP)
WS: 0.154 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.07 (KowWin est)
Log Kaw used: -0.869 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.939
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6186
Biowin2 (Non-Linear Model) : 0.8593
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5739 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5620 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3947
Biowin6 (MITI Non-Linear Model): 0.1915
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3172
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): 0.288 Pa (0.00216 mm Hg)
Log Koa (Koawin est ): 6.939
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-005
Octanol/air (Koa) model: 2.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000376
Mackay model : 0.000833
Octanol/air (Koa) model: 0.000171
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 182.6681 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.703 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000604 (Junge-Pankow, Mackay avg)
0.000171 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3951 L/kg (MCI method)
Log Koc: 3.597 (MCI method)
Koc : 1.648E+004 L/kg (Kow method)
Log Koc: 4.217 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.020E-002 L/mol-sec
Kb Half-Life at pH 8: 88.937 days
Kb Half-Life at pH 7: 2.435 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.672 (BCF = 4694 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3095 days (HL = 2.039 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.830 (BCF = 675.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.924 (BAF = 839.7)
log Kow used: 6.07 (estimated)
Volatilization from Water:
Henry LC: 0.00331 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.895 hours
Half-Life from Model Lake : 153.3 hours (6.389 days)
Removal In Wastewater Treatment:
Total removal: 92.80 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 90.02 percent
Total to Air: 2.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0311 0.261 1000
Water 11.5 900 1000
Soil 86 1.8e+003 1000
Sediment 2.47 8.1e+003 0
Persistence Time: 731 hr