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CAS Number: 67846-56-4
SMILES : o(CL)(c(cc(c1OC)N)c(c1)n2)c(cc(c3)N(C)C)c2c3
CHEM : Phenoxazin-5-ium, 3-amino-7-(dimethylamino)-2-methoxy-, chloride
MOL FOR: C15 H16 CL1 N3 O2
MOL WT : 305.77
------------------------------ 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) = 2.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 445.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.27E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.7E-006 (Modified Grain method)
Subcooled liquid VP: 6.32E-007 mm Hg (25 deg C, Mod-Grain method)
: 8.43E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.882
log Kow used: 2.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1170 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
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: 1.773E-009 atm-m3/mole (1.796E-004 Pa-m3/mole)
VP: 1.27E-008 mm Hg (source: MPBPVP)
WS: 2.88 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) : 0.2949
Biowin2 (Non-Linear Model) : 0.0386
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0756 (months )
Biowin4 (Primary Survey Model) : 3.0873 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2025
Biowin6 (MITI Non-Linear Model): 0.0017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0544
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): 8.43E-005 Pa (6.32E-007 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0356
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.563
Mackay model : 0.74
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.3592 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.631 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.651 (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 : 5.153E+004 L/kg (MCI method)
Log Koc: 4.712 (MCI method)
Koc : 352.4 L/kg (Kow method)
Log Koc: 2.547 (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 = 1.587 (BCF = 38.67 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2342 days (HL = 0.005831 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.631 (BCF = 4.278)
Log BAF Arnot-Gobas method (upper trophic) = 0.631 (BAF = 4.278)
log Kow used: 2.91 (estimated)
Volatilization from Water:
Henry LC: 1.77E-009 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 5.775E+005 hours (2.406E+004 days)
Half-Life from Model Lake : 6.3E+006 hours (2.625E+005 days)
Removal In Wastewater Treatment:
Total removal: 4.99 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.88 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 0.0105 1.26 1000
Water 6.76 1.44e+003 1000
Soil 67.5 2.88e+003 1000
Sediment 25.7 1.3e+004 0
Persistence Time: 2.94e+003 hr