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CAS Number: 55-56-1
SMILES : N=C(NCCCCCCNC(=N)NC(=N)Nc(ccc(c1)CL)c1)NC(=N)Nc(ccc(c2)CL)c2
CHEM : Chlorhexidine
MOL FOR: C22 H30 CL2 N10
MOL WT : 505.46
------------------------------ 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) = 4.85
Log Kow (Exper. database match) = 0.08
Exper. Ref: HANSCH,C ET AL. (1995); ionized pH 5
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 693.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 303.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.59E-012 (Modified Grain method)
MP (exp database): 154-155 deg C
Subcooled liquid VP: 2.47E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.29E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 564.5
log Kow used: 0.08 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 800 mg/L (20 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 996.84 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Imides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-030 atm-m3/mole (1.15E-025 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: 1.402E-017 atm-m3/mole (1.421E-012 Pa-m3/mole)
VP: 1.19E-014 mm Hg (source: MPBPVP)
WS: 565 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.08 (exp database)
Log Kaw used: -28.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3254
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3991 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5710 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7324
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1316
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): 3.29E-011 Pa (2.47E-013 mm Hg)
Log Koa (Koawin est ): 28.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.11E+004
Octanol/air (Koa) model: 6.38E+015
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 303.9300 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.338 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.535E+005 L/kg (MCI method)
Log Koc: 5.931 (MCI method)
Koc : 5.108 L/kg (Kow method)
Log Koc: 0.708 (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) = -1.2102 days (HL = 0.06163 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.007 (BCF = 0.9842)
Log BAF Arnot-Gobas method (upper trophic) = -0.007 (BAF = 0.9842)
log Kow used: 0.08 (expkow database)
Volatilization from Water:
Henry LC: 1.13E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.165E+027 hours (4.854E+025 days)
Half-Life from Model Lake : 1.271E+028 hours (5.295E+026 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.48e-019 0.845 1000
Water 0.879 4.32e+003 1000
Soil 56.5 8.64e+003 1000
Sediment 42.6 3.89e+004 0
Persistence Time: 1.4e+004 hr