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CAS Number: 91-44-1

SMILES : CCN(CC)c1cc2OC(=O)C=C(C)c2cc1

CHEM : 2H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-

MOL FOR: C14 H17 N1 O2

MOL WT : 231.30

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 3.22

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

Boiling Pt (deg C): 366.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 119.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.93E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00257 (Modified Grain method)

MP (exp database): 72-75 deg C

Subcooled liquid VP: 5.36E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00715 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 53.28

log Kow used: 3.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 117.36 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.05E-007 atm-m3/mole (3.09E-002 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: 1.102E-007 atm-m3/mole (1.117E-002 Pa-m3/mole)

VP: 1.93E-005 mm Hg (source: MPBPVP)

WS: 53.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.22 (KowWin est)

Log Kaw used: -4.904 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.124

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6064

Biowin2 (Non-Linear Model) : 0.8293

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5734 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4550 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4138

Biowin6 (MITI Non-Linear Model): 0.2246

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6135

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): 0.00715 Pa (5.36E-005 mm Hg)

Log Koa (Koawin est ): 8.124

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

Mackay model : 0.00042

Octanol/air (Koa) model: 3.27E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0149

Mackay model : 0.0325

Octanol/air (Koa) model: 0.00261

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 190.3599 E-12 cm3/molecule-sec

Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.674 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

0.0237 (Junge-Pankow, Mackay avg)

0.00261 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 402 L/kg (MCI method)

Log Koc: 2.604 (MCI method)

Koc : 376.2 L/kg (Kow method)

Log Koc: 2.575 (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 = 1.791 (BCF = 61.87 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9326 days (HL = 0.1168 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.581 (BCF = 38.09)

Log BAF Arnot-Gobas method (upper trophic) = 1.581 (BAF = 38.09)

log Kow used: 3.22 (estimated)

Volatilization from Water:

Henry LC: 3.05E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2921 hours (121.7 days)

Half-Life from Model Lake : 3.199E+004 hours (1333 days)

Removal In Wastewater Treatment:

Total removal: 8.08 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.92 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0379 0.808 1000

Water 19.6 900 1000

Soil 79.9 1.8e+003 1000

Sediment 0.439 8.1e+003 0

Persistence Time: 1.02e+003 hr

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