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CAS Number: 18472-51-0
SMILES : N=C(NCCCCCCNC(=N)NC(=N)Nc(ccc(c1)CL)c1)NC(=N(H)(H)OC(=O)C(O)C(O)C(O)C
(O)CO)Nc(ccc(c2)CL)c2
CHEM : D-Gluconic acid, compd. with N,N' -bis(4-chlorophenyl)-3,12-diimino-2
,4,11,13-tetraazatetradecanediimidamide (2:1)
MOL FOR: C28 H42 CL2 N10 O7
MOL WT : 701.62
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1090.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.43E-036 (Modified Grain method)
VP (Pa, 25 deg C) : 5.91E-034 (Modified Grain method)
Subcooled liquid VP: 2.27E-032 mm Hg (25 deg C, Mod-Grain method)
: 3.03E-030 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 65.36
log Kow used: -0.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 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 : Incomplete
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: 1.412E-032 atm-m3/mole (1.431E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 65.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3748
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7654 (months )
Biowin4 (Primary Survey Model) : 2.9353 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6728
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5429
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): 3.03E-030 Pa (2.27E-032 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E+023
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 342.0577 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.514 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.201E+004 L/kg (MCI method)
Log Koc: 4.857 (MCI method)
Koc : 0.2687 L/kg (Kow method)
Log Koc: -0.571 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.731E+001 L/mol-sec
Kb Half-Life at pH 8: 7.050 hours
Kb Half-Life at pH 7: 2.938 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.8874 days (HL = 0.001296 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9021)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9021)
log Kow used: -0.33 (estimated)
Volatilization from Water:
Henry LC: 6.26E-038 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.478E+034 hours (1.033E+033 days)
Half-Life from Model Lake : 2.704E+035 hours (1.127E+034 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 2.76e-005 0.75 1000
Water 5.13 1.44e+003 1000
Soil 68.3 2.88e+003 1000
Sediment 26.6 1.3e+004 0
Persistence Time: 3.85e+003 hr