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CAS Number: 92-84-2
SMILES : N(c(c(Sc1cccc2)ccc3)c3)c12
CHEM : 10H-Phenothiazine
MOL FOR: C12 H9 N1 S1
MOL WT : 199.27
------------------------------ 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) = 3.82
Log Kow (Exper. database match) = 4.15
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 336.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.32E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000111 (Modified Grain method)
MP (exp database): 187.5 deg C
BP (exp database): 371 deg C
Subcooled liquid VP: 4.17E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00556 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.9787
log Kow used: 4.15 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.59 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.049 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.78E-008 atm-m3/mole (2.82E-003 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: 2.229E-007 atm-m3/mole (2.258E-002 Pa-m3/mole)
VP: 8.32E-007 mm Hg (source: MPBPVP)
WS: 0.979 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.15 (exp database)
Log Kaw used: -5.944 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.094
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4189
Biowin2 (Non-Linear Model) : 0.1508
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6239 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4519 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0274
Biowin6 (MITI Non-Linear Model): 0.0295
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2052
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): 0.00556 Pa (4.17E-005 mm Hg)
Log Koa (Koawin est ): 10.094
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00054
Octanol/air (Koa) model: 0.00305
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0191
Mackay model : 0.0414
Octanol/air (Koa) model: 0.196
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 180.0155 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.713 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0302 (Junge-Pankow, Mackay avg)
0.196 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1475 L/kg (MCI method)
Log Koc: 3.169 (MCI method)
Koc : 1504 L/kg (Kow method)
Log Koc: 3.177 (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 = 2.405 (BCF = 254.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0862 days (HL = 0.8199 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.544 (BCF = 349.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.544 (BAF = 350)
log Kow used: 4.15 (expkow database)
Volatilization from Water:
Henry LC: 2.78E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.973E+004 hours (1239 days)
Half-Life from Model Lake : 3.245E+005 hours (1.352E+004 days)
Removal In Wastewater Treatment:
Total removal: 37.35 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 36.97 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 0.0491 1.43 1000
Water 16.6 900 1000
Soil 82 1.8e+003 1000
Sediment 1.37 8.1e+003 0
Persistence Time: 1.17e+003 hr