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CAS Num: 000150-69-6

SMILES : CCOc1ccc(NC(=O)(N))cc1

CHEM : Dulcin

MOL FOR: C9 H12 N2 O2

MOL WT : 180.21

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.28

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 332.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 114.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.8E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00131 (Modified Grain method)

MP (exp database): 173.5 deg C

Subcooled liquid VP: 0.000338 mm Hg (25 deg C, Mod-Grain method)

: 0.0451 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 4447

log Kow used: 1.28 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1210 mg/L (21 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1147.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Substituted Ureas

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.58E-011 atm-m3/mole (1.60E-006 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: 5.225E-010 atm-m3/mole (5.295E-005 Pa-m3/mole)

VP: 9.8E-006 mm Hg (source: MPBPVP)

WS: 4.45E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.28 (KowWin est)

Log Kaw used: -9.190 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.470

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7937

Biowin2 (Non-Linear Model) : 0.9369

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7428 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6649 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4540

Biowin6 (MITI Non-Linear Model): 0.3954

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5788

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): 0.0451 Pa (0.000338 mm Hg)

Log Koa (Koawin est ): 10.470

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.66E-005

Octanol/air (Koa) model: 0.00724

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0024

Mackay model : 0.0053

Octanol/air (Koa) model: 0.367

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 44.0729 E-12 cm3/molecule-sec

Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.912 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00385 (Junge-Pankow, Mackay avg)

0.367 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 43.32 L/kg (MCI method)

Log Koc: 1.637 (MCI method)

Koc : 45.41 L/kg (Kow method)

Log Koc: 1.657 (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 v3.00):

Log BCF from regression-based method = 0.511 (BCF = 3.24 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0234 days (HL = 0.009475 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.141 (BCF = 1.384)

Log BAF Arnot-Gobas method (upper trophic) = 0.141 (BAF = 1.384)

log Kow used: 1.28 (estimated)

Volatilization from Water:

Henry LC: 1.58E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.974E+007 hours (2.073E+006 days)

Half-Life from Model Lake : 5.427E+008 hours (2.261E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 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 0.000152 5.82 1000

Water 22.6 900 1000

Soil 77.3 1.8e+003 1000

Sediment 0.0897 8.1e+003 0

Persistence Time: 1.43e+003 hr

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