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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

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