The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Num: 000081-14-1

SMILES : O=C(c(c(c(N(=O)(=O))c(c1N(=O)(=O))C(C)(C)C)C)c1C)C

CHEM : Ethanone, 1- 4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl -

MOL FOR: C14 H18 N2 O5

MOL WT : 294.31

------------------------------ 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) = 4.31

Log Kow (Exper. database match) = 4.60

Exper. Ref: SIMONICH,SL ET AL. (2000)

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

Boiling Pt (deg C): 401.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 159.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.84E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.78E-005 (Modified Grain method)

MP (exp database): 135.5 deg C

VP (exp database): 4.00E-05 mm Hg (5.33E-003 Pa) at 0 deg C

Subcooled liquid VP: 7.54E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00101 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.6365

log Kow used: 4.60 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.9 mg/L ( deg C)

Exper. Ref: SIMONICH,SL ET AL. (2000)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.8966 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 4.80E-010 atm-m3/mole (4.87E-005 Pa-m3/mole)

Group Method: 1.90E-009 atm-m3/mole (1.92E-004 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.553E-007 atm-m3/mole (3.600E-002 Pa-m3/mole)

VP: 5.84E-007 mm Hg (source: MPBPVP)

WS: 0.636 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.60 (exp database)

Log Kaw used: -7.707 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.307

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0704

Biowin2 (Non-Linear Model) : 0.0007

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8253 (months )

Biowin4 (Primary Survey Model) : 2.8936 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2687

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3800

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): 0.00101 Pa (7.54E-006 mm Hg)

Log Koa (Koawin est ): 12.307

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

Mackay model : 0.00298

Octanol/air (Koa) model: 0.498

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0973

Mackay model : 0.193

Octanol/air (Koa) model: 0.976

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.2927 E-12 cm3/molecule-sec

Half-Life = 8.274 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 99.289 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.145 (Junge-Pankow, Mackay avg)

0.976 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2495 L/kg (MCI method)

Log Koc: 3.397 (MCI method)

Koc : 1.268E+004 L/kg (Kow method)

Log Koc: 4.103 (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 = 2.117 (BCF = 130.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6655 days (HL = 0.216 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.955 (BCF = 90.15)

Log BAF Arnot-Gobas method (upper trophic) = 1.955 (BAF = 90.16)

log Kow used: 4.60 (expkow database)

Volatilization from Water:

Henry LC: 1.9E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.286E+005 hours (2.203E+004 days)

Half-Life from Model Lake : 5.767E+006 hours (2.403E+005 days)

Removal In Wastewater Treatment:

Total removal: 61.17 percent

Total biodegradation: 0.56 percent

Total sludge adsorption: 60.61 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 0.00953 199 1000

Water 8.8 1.44e+003 1000

Soil 89.6 2.88e+003 1000

Sediment 1.55 1.3e+004 0

Persistence Time: 2.87e+003 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy