This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 102-06-7
SMILES : N=C(Nc(cccc1)c1)Nc(cccc2)c2
CHEM : Guanidine, N,N -diphenyl-
MOL FOR: C13 H13 N3
MOL WT : 211.27
------------------------------ 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) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 360.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.97E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000529 (Modified Grain method)
MP (exp database): 150 deg C
Subcooled liquid VP: 7.43E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0099 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 129.1
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1000 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol (Exper. database match) = 1.58e+004 mg/L (15 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 68.83 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.12E-012 atm-m3/mole (7.21E-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: 8.548E-009 atm-m3/mole (8.662E-004 Pa-m3/mole)
VP: 3.97E-006 mm Hg (source: MPBPVP)
WS: 129 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -9.536 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.426
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4356
Biowin2 (Non-Linear Model) : 0.4484
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5064 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3359 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1496
Biowin6 (MITI Non-Linear Model): 0.0080
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2375
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): 0.00991 Pa (7.43E-005 mm Hg)
Log Koa (Koawin est ): 12.426
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000303
Octanol/air (Koa) model: 0.655
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0108
Mackay model : 0.0237
Octanol/air (Koa) model: 0.981
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.3159 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.504 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0172 (Junge-Pankow, Mackay avg)
0.981 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1652 L/kg (MCI method)
Log Koc: 3.218 (MCI method)
Koc : 273.4 L/kg (Kow method)
Log Koc: 2.437 (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 = 1.577 (BCF = 37.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1653 days (HL = 0.06835 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.316 (BCF = 20.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.316 (BAF = 20.69)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 7.12E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.195E+008 hours (4.98E+006 days)
Half-Life from Model Lake : 1.304E+009 hours (5.433E+007 days)
Removal In Wastewater Treatment:
Total removal: 4.86 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.74 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 5.39e-005 3.01 1000
Water 11.5 900 1000
Soil 87.5 1.8e+003 1000
Sediment 1.06 8.1e+003 0
Persistence Time: 1.85e+003 hr