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CAS Number: 84110-44-1
SMILES : OC(CC(C)C)(CC(CCC)C)C
CHEM :
MOL FOR: C12 H26 O1
MOL WT : 186.34
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.19 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0215 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.86 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 23.27
log Kow used: 4.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53.943 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.63E-005 atm-m3/mole (9.76E+000 Pa-m3/mole)
Group Method: 2.39E-004 atm-m3/mole (2.42E+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: 2.265E-004 atm-m3/mole (2.295E+001 Pa-m3/mole)
VP: 0.0215 mm Hg (source: MPBPVP)
WS: 23.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.51 (KowWin est)
Log Kaw used: -2.405 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.915
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4749
Biowin2 (Non-Linear Model) : 0.2042
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5753 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4255 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3238
Biowin6 (MITI Non-Linear Model): 0.3017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1237
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): 2.63 Pa (0.0197 mm Hg)
Log Koa (Koawin est ): 6.915
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-006
Octanol/air (Koa) model: 2.02E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.13E-005
Mackay model : 9.14E-005
Octanol/air (Koa) model: 0.000161
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.9400 E-12 cm3/molecule-sec
Half-Life = 0.596 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.154 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.63E-005 (Junge-Pankow, Mackay avg)
0.000161 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 220 L/kg (MCI method)
Log Koc: 2.342 (MCI method)
Koc : 1019 L/kg (Kow method)
Log Koc: 3.008 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.644 (BCF = 440.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0131 days (HL = 1.031 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.584 (BCF = 384)
Log BAF Arnot-Gobas method (upper trophic) = 2.585 (BAF = 384.7)
log Kow used: 4.51 (estimated)
Volatilization from Water:
Henry LC: 9.63E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.692 hours
Half-Life from Model Lake : 220.2 hours (9.175 days)
Removal In Wastewater Treatment:
Total removal: 57.80 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 55.34 percent
Total to Air: 1.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.02 14.3 1000
Water 18.2 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.232 8.1e+003 0
Persistence Time: 813 hr