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CAS Number: 869-24-9
SMILES : CLCCN(H)(CL)(CC)CC
CHEM : Diethyl-(2-chloroethyl)amine hydrochloride
MOL FOR: C6 H15 CL2 N1
MOL WT : 172.10
------------------------------ 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) = -1.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 381.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.72E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.63E-005 (Modified Grain method)
MP (exp database): 208-210 deg C
Subcooled liquid VP: 2.37E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00316 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.309e+005
log Kow used: -1.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 255.37 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.90E-012 atm-m3/mole (1.92E-007 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: 1.429E-013 atm-m3/mole (1.448E-008 Pa-m3/mole)
VP: 2.72E-007 mm Hg (source: MPBPVP)
WS: 4.31E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.00 (KowWin est)
Log Kaw used: -10.110 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.110
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5542
Biowin2 (Non-Linear Model) : 0.2162
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6457 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4988 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3905
Biowin6 (MITI Non-Linear Model): 0.2554
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3285
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): 0.00316 Pa (2.37E-005 mm Hg)
Log Koa (Koawin est ): 9.110
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000949
Octanol/air (Koa) model: 0.000316
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0332
Mackay model : 0.0706
Octanol/air (Koa) model: 0.0247
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.2705 E-12 cm3/molecule-sec
Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.034 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0519 (Junge-Pankow, Mackay avg)
0.0247 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 138.6 L/kg (MCI method)
Log Koc: 2.142 (MCI method)
Koc : 2.026 L/kg (Kow method)
Log Koc: 0.307 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3385 days (HL = 0.04586 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8999)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8999)
log Kow used: -1.00 (estimated)
Volatilization from Water:
Henry LC: 1.9E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.043E+008 hours (1.684E+007 days)
Half-Life from Model Lake : 4.41E+009 hours (1.838E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.96e-005 12.1 1000
Water 15.8 900 1000
Soil 84.1 1.8e+003 1000
Sediment 0.136 8.1e+003 0
Persistence Time: 1.66e+003 hr