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: 000083-66-9

SMILES : N(=O)(=O)c(c(c(N(=O)(=O))c(OC)c1C(C)(C)C)C)c1

CHEM : Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-

MOL FOR: C12 H16 N2 O5

MOL WT : 268.27

------------------------------ 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) = 4.17

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

Boiling Pt (deg C): 367.93 (Adapted Stein & Brown method)

Melting Pt (deg C): 131.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.31E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00175 (Modified Grain method)

MP (exp database): 85 deg C

Subcooled liquid VP: 4.94E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00658 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.107

log Kow used: 4.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.8768 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.41E-008 atm-m3/mole (1.43E-003 Pa-m3/mole)

Group Method: 7.05E-007 atm-m3/mole (7.15E-002 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: 2.195E-006 atm-m3/mole (2.224E-001 Pa-m3/mole)

VP: 1.31E-005 mm Hg (source: MPBPVP)

WS: 2.11 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.17 (KowWin est)

Log Kaw used: -6.239 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.409

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0124

Biowin2 (Non-Linear Model) : 0.0089

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9221 (months )

Biowin4 (Primary Survey Model) : 3.0991 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1470

Biowin6 (MITI Non-Linear Model): 0.0004

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5338

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): 0.00659 Pa (4.94E-005 mm Hg)

Log Koa (Koawin est ): 10.409

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

Mackay model : 0.000455

Octanol/air (Koa) model: 0.0063

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0162

Mackay model : 0.0352

Octanol/air (Koa) model: 0.335

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.5022 E-12 cm3/molecule-sec

Half-Life = 7.120 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 85.442 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0257 (Junge-Pankow, Mackay avg)

0.335 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2691 L/kg (MCI method)

Log Koc: 3.430 (MCI method)

Koc : 5318 L/kg (Kow method)

Log Koc: 3.726 (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 = 2.416 (BCF = 260.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4460 days (HL = 0.3581 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.142 (BCF = 138.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.142 (BAF = 138.7)

log Kow used: 4.17 (estimated)

Volatilization from Water:

Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1362 hours (56.75 days)

Half-Life from Model Lake : 1.499E+004 hours (624.8 days)

Removal In Wastewater Treatment:

Total removal: 38.39 percent

Total biodegradation: 0.39 percent

Total sludge adsorption: 37.98 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 0.946 171 1000

Water 12.3 1.44e+003 1000

Soil 84.4 2.88e+003 1000

Sediment 2.35 1.3e+004 0

Persistence Time: 1.92e+003 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy