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CAS Number: 102-81-8
SMILES : OCCN(CCCC)CCCC
CHEM : Ethanol, 2-(dibutylamino)-
MOL FOR: C10 H23 N1 O1
MOL WT : 173.30
------------------------------ 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) = 2.01
Log Kow (Exper. database match) = 2.65
Exper. Ref: BIOBYTE STARLIST (2009)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 255.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0124 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.65 (Mean VP of Antoine & Grain methods)
MP (exp database): -75 deg C
BP (exp database): 229 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3297
log Kow used: 2.65 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4000 mg/L (25 deg C)
Exper. Ref: KIRK-OTHMER; 4th ed, 2:3 (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13028 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.70E-009 atm-m3/mole (9.83E-004 Pa-m3/mole)
Group Method: 1.02E-008 atm-m3/mole (1.03E-003 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: 8.576E-007 atm-m3/mole (8.690E-002 Pa-m3/mole)
VP: 0.0124 mm Hg (source: MPBPVP)
WS: 3.3E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (exp database)
Log Kaw used: -6.402 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.052
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8354
Biowin2 (Non-Linear Model) : 0.9581
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3180 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9773 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6690
Biowin6 (MITI Non-Linear Model): 0.7617
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6927
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.53 Pa (0.0115 mm Hg)
Log Koa (Koawin est ): 9.052
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-006
Octanol/air (Koa) model: 0.000277
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-005
Mackay model : 0.000156
Octanol/air (Koa) model: 0.0217
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.6712 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.192 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000114 (Junge-Pankow, Mackay avg)
0.0217 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 49.12 L/kg (MCI method)
Log Koc: 1.691 (MCI method)
Koc : 82.05 L/kg (Kow method)
Log Koc: 1.914 (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 = 1.415 (BCF = 26.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2595 days (HL = 0.05501 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.164 (BCF = 14.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.164 (BAF = 14.6)
log Kow used: 2.65 (expkow database)
Volatilization from Water:
Henry LC: 1.02E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.556E+004 hours (3149 days)
Half-Life from Model Lake : 8.245E+005 hours (3.435E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.60 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.50 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 0.178 2.38 1000
Water 26.1 208 1000
Soil 73.6 416 1000
Sediment 0.0906 1.87e+003 0
Persistence Time: 346 hr