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CAS Number: 63649-50-3
SMILES : O=C(OC(C(C(CC(=C1)C)(C)C)C1)C)C
CHEM : 3-Cyclohexene-1-methanol, .alpha.,4,6,6-tetramethyl-, acetate
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0247 (Modified Grain method)
VP (Pa, 25 deg C) : 3.29 (Modified Grain method)
Subcooled liquid VP: 0.0281 mm Hg (25 deg C, Mod-Grain method)
: 3.74 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.366
log Kow used: 4.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32.826 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-003 atm-m3/mole (1.38E+002 Pa-m3/mole)
Group Method: 2.68E-004 atm-m3/mole (2.72E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.031E-003 atm-m3/mole (2.058E+002 Pa-m3/mole)
VP: 0.0247 mm Hg (source: MPBPVP)
WS: 3.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.75 (KowWin est)
Log Kaw used: -1.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.005
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6377
Biowin2 (Non-Linear Model) : 0.9152
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6625 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6198 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5073
Biowin6 (MITI Non-Linear Model): 0.4179
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1641
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): 3.75 Pa (0.0281 mm Hg)
Log Koa (Koawin est ): 6.005
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.01E-007
Octanol/air (Koa) model: 2.48E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.89E-005
Mackay model : 6.41E-005
Octanol/air (Koa) model: 1.99E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.3056 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.319 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.65E-005 (Junge-Pankow, Mackay avg)
1.99E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.7 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 3068 L/kg (Kow method)
Log Koc: 3.487 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
Kb Half-Life at pH 8: 7.829 years
Kb Half-Life at pH 7: 78.287 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.804 (BCF = 637.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3358 days (HL = 0.4616 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.275 (BCF = 188.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.276 (BAF = 188.6)
log Kow used: 4.75 (estimated)
Volatilization from Water:
Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.648 hours
Half-Life from Model Lake : 172.3 hours (7.18 days)
Removal In Wastewater Treatment:
Total removal: 69.97 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 66.11 percent
Total to Air: 3.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0463 0.515 1000
Water 13.4 900 1000
Soil 86.1 1.8e+003 1000
Sediment 0.535 8.1e+003 0
Persistence Time: 836 hr