BT

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 Number: 6020-87-7

SMILES : OC(=O)CN(C)C(N)=N

CHEM :

MOL FOR: C4 H9 N3 O2

MOL WT : 131.14

------------------------------ 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) = -3.72

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

Boiling Pt (deg C): 288.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 92.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00148 (Modified Grain method)

MP (exp database): 255 dec deg C

Subcooled liquid VP: 0.00357 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -3.72 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.33e+004 mg/L (18 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines-acid

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

Bond Method : 1.67E-014 atm-m3/mole (1.69E-009 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: 1.915E-012 atm-m3/mole (1.941E-007 Pa-m3/mole)

VP: 1.11E-005 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -3.72 (KowWin est)

Log Kaw used: -12.166 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.446

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7578

Biowin2 (Non-Linear Model) : 0.8569

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2740 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0441 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5530

Biowin6 (MITI Non-Linear Model): 0.5802

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9693

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.476 Pa (0.00357 mm Hg)

Log Koa (Koawin est ): 8.446

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

Mackay model : 6.3E-006

Octanol/air (Koa) model: 6.85E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000228

Mackay model : 0.000504

Octanol/air (Koa) model: 0.00545

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 95.2994 E-12 cm3/molecule-sec

Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.347 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000366 (Junge-Pankow, Mackay avg)

0.00545 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.692 L/kg (MCI method)

Log Koc: 0.228 (MCI method)

Koc : 0.01025 L/kg (Kow method)

Log Koc: -1.989 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.3676 days (HL = 0.00429 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -3.72 (estimated)

Volatilization from Water:

Henry LC: 1.67E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.015E+010 hours (1.673E+009 days)

Half-Life from Model Lake : 4.38E+011 hours (1.825E+010 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 5.89e-007 2.69 1000

Water 32.9 208 1000

Soil 67.1 416 1000

Sediment 0.059 1.87e+003 0

Persistence Time: 394 hr

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