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CAS Number: 72785-17-2
SMILES : O=COC(CCCC(CC)C)(C)C
CHEM : 2-Octanol, 2,6-dimethyl-, formate
MOL FOR: C11 H22 O2
MOL WT : 186.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.69 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.349 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 46.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.45
log Kow used: 4.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.986 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.07E-003 atm-m3/mole (3.11E+002 Pa-m3/mole)
Group Method: 5.60E-003 atm-m3/mole (5.68E+002 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: 4.903E-003 atm-m3/mole (4.968E+002 Pa-m3/mole)
VP: 0.349 mm Hg (source: MPBPVP)
WS: 17.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.06 (KowWin est)
Log Kaw used: -0.901 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.961
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6491
Biowin2 (Non-Linear Model) : 0.9382
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7156 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6545 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7179
Biowin6 (MITI Non-Linear Model): 0.8440
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2935
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): 42.5 Pa (0.319 mm Hg)
Log Koa (Koawin est ): 4.961
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.05E-008
Octanol/air (Koa) model: 2.24E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.55E-006
Mackay model : 5.64E-006
Octanol/air (Koa) model: 1.8E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.9921 E-12 cm3/molecule-sec
Half-Life = 1.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.274 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.1E-006 (Junge-Pankow, Mackay avg)
1.8E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 274.5 L/kg (MCI method)
Log Koc: 2.439 (MCI method)
Koc : 1274 L/kg (Kow method)
Log Koc: 3.105 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.656E+000 L/mol-sec
Kb Half-Life at pH 8: 1.418 days
Kb Half-Life at pH 7: 14.183 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.347 (BCF = 222.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9397 days (HL = 0.1149 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.678 (BCF = 47.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.678 (BAF = 47.61)
log Kow used: 4.06 (estimated)
Volatilization from Water:
Henry LC: 0.0056 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.536 hours
Half-Life from Model Lake : 131.2 hours (5.467 days)
Removal In Wastewater Treatment:
Total removal: 75.43 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 23.81 percent
Total to Air: 51.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 12.2 28.5 1000
Water 41.3 900 1000
Soil 45.8 1.8e+003 1000
Sediment 0.644 8.1e+003 0
Persistence Time: 196 hr