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CAS Num: 052210-18-1
SMILES : O=C(OC(C=CC(C(=CCC1)C)C1(C)C)C)C
CHEM : 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 5.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 287.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00223 (Modified Grain method)
VP (Pa, 25 deg C) : 0.297 (Modified Grain method)
Subcooled liquid VP: 0.00387 mm Hg (25 deg C, Mod-Grain method)
: 0.516 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5409
log Kow used: 5.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.8819 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 : 2.12E-003 atm-m3/mole (2.14E+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: 1.282E-003 atm-m3/mole (1.299E+002 Pa-m3/mole)
VP: 0.00223 mm Hg (source: MPBPVP)
WS: 0.541 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.52 (KowWin est)
Log Kaw used: -1.062 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.582
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6253
Biowin2 (Non-Linear Model) : 0.8817
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6049 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5823 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4422
Biowin6 (MITI Non-Linear Model): 0.2639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3112
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): 0.516 Pa (0.00387 mm Hg)
Log Koa (Koawin est ): 6.582
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.81E-006
Octanol/air (Koa) model: 9.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00021
Mackay model : 0.000465
Octanol/air (Koa) model: 7.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 152.0321 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 159.6321 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.804 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000337 (Junge-Pankow, Mackay avg)
7.5E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2413 L/kg (MCI method)
Log Koc: 3.383 (MCI method)
Koc : 8181 L/kg (Kow method)
Log Koc: 3.913 (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 = 3.310 (BCF = 2044 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0310 days (HL = 1.074 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.622 (BCF = 418.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.630 (BAF = 427)
log Kow used: 5.52 (estimated)
Volatilization from Water:
Henry LC: 0.00212 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.993 hours
Half-Life from Model Lake : 150.7 hours (6.277 days)
Removal In Wastewater Treatment:
Total removal: 89.65 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 84.60 percent
Total to Air: 4.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0467 0.38 1000
Water 11.8 900 1000
Soil 86.6 1.8e+003 1000
Sediment 1.59 8.1e+003 0
Persistence Time: 715 hr