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CAS Number: 13516-27-3
SMILES : NC(=N)NCCCCCCCCNCCCCCCCCNC(=N)N
CHEM : Guazatine free base
MOL FOR: C18 H41 N7
MOL WT : 355.57
------------------------------ 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) = 2.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 507.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.62E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.16E-008 (Modified Grain method)
Subcooled liquid VP: 1.77E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.36E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 27.74
log Kow used: 2.71 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7.64e+005 mg/L ( deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7726e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.27E-022 atm-m3/mole (4.33E-017 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: 2.732E-012 atm-m3/mole (2.768E-007 Pa-m3/mole)
VP: 1.62E-010 mm Hg (source: MPBPVP)
WS: 27.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.71 (KowWin est)
Log Kaw used: -19.758 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.468
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7321
Biowin2 (Non-Linear Model) : 0.2828
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4378 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3780 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4782
Biowin6 (MITI Non-Linear Model): 0.2401
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4292
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): 2.36E-006 Pa (1.77E-008 mm Hg)
Log Koa (Koawin est ): 22.468
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.27
Octanol/air (Koa) model: 7.21E+009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.979
Mackay model : 0.99
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 290.6927 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.492 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.984 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.656E+005 L/kg (MCI method)
Log Koc: 5.219 (MCI method)
Koc : 177.7 L/kg (Kow method)
Log Koc: 2.250 (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 = 1.456 (BCF = 28.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8219 days (HL = 0.1507 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.449 (BCF = 28.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.449 (BAF = 28.11)
log Kow used: 2.71 (estimated)
Volatilization from Water:
Henry LC: 4.27E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.586E+018 hours (1.077E+017 days)
Half-Life from Model Lake : 2.821E+019 hours (1.175E+018 days)
Removal In Wastewater Treatment:
Total removal: 3.86 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.75 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 1.46e-013 0.883 1000
Water 4.86 900 1000
Soil 56.7 1.8e+003 1000
Sediment 38.4 8.1e+003 0
Persistence Time: 2.9e+003 hr