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CAS Number: 51115-77-6
SMILES : CC(C)(NC(=O)C(CC)(CC)CC)CO
CHEM : N-(1,1-Dimethyl-2-hydroxyethyl)-2,2-diethylbutanamide
MOL FOR: C12 H25 N1 O2
MOL WT : 215.34
------------------------------ 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) = 2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 358.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.76E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.68E-005 (Modified Grain method)
Subcooled liquid VP: 3.06E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000408 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 663.9
log Kow used: 2.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14707 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-011 atm-m3/mole (1.17E-006 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: 1.178E-010 atm-m3/mole (1.194E-005 Pa-m3/mole)
VP: 2.76E-007 mm Hg (source: MPBPVP)
WS: 664 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (KowWin est)
Log Kaw used: -9.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.368
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6460
Biowin2 (Non-Linear Model) : 0.5778
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4048 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5651 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6942
Biowin6 (MITI Non-Linear Model): 0.6926
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5614
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): 0.000408 Pa (3.06E-006 mm Hg)
Log Koa (Koawin est ): 11.368
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00735
Octanol/air (Koa) model: 0.0573
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.21
Mackay model : 0.37
Octanol/air (Koa) model: 0.821
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.4251 E-12 cm3/molecule-sec
Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.991 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.29 (Junge-Pankow, Mackay avg)
0.821 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.98 L/kg (MCI method)
Log Koc: 1.623 (MCI method)
Koc : 41.35 L/kg (Kow method)
Log Koc: 1.616 (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 v3.00):
Log BCF from regression-based method = 1.011 (BCF = 10.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3947 days (HL = 0.0403 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.776 (BCF = 5.964)
Log BAF Arnot-Gobas method (upper trophic) = 0.776 (BAF = 5.964)
log Kow used: 2.04 (estimated)
Volatilization from Water:
Henry LC: 1.15E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.471E+007 hours (3.113E+006 days)
Half-Life from Model Lake : 8.15E+008 hours (3.396E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.19 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000143 12 1000
Water 22.9 900 1000
Soil 77.1 1.8e+003 1000
Sediment 0.0892 8.1e+003 0
Persistence Time: 1.43e+003 hr