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: 64-73-3

SMILES : c12C(=O)C3=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(N(CL)(H)(C)C)C4CC3C(O)c1cccc

2

CHEM : Demeclocycline HCl

MOL FOR: C21 H23 CL1 N2 O7

MOL WT : 450.88

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

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -3.60

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

Boiling Pt (deg C): 877.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.82E-027 (Modified Grain method)

VP (Pa, 25 deg C) : 9.09E-025 (Modified Grain method)

MP (exp database): 243-247 de deg C

Subcooled liquid VP: 1.57E-024 mm Hg (25 deg C, Mod-Grain method)

: 2.09E-022 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8.493e+004

log Kow used: -3.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 156.29 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Benzyl Alcohols

Acrylamides

Vinyl/Allyl Alcohols

Amides

a-,b-Ketone alcohol

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

Bond Method : 1.69E-030 atm-m3/mole (1.71E-025 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: 4.764E-032 atm-m3/mole (4.827E-027 Pa-m3/mole)

VP: 6.82E-027 mm Hg (source: MPBPVP)

WS: 8.49E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -3.60 (KowWin est)

Log Kaw used: -28.161 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 24.561

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0490

Biowin2 (Non-Linear Model) : 0.5054

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3714 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5931 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3557

Biowin6 (MITI Non-Linear Model): 0.0255

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3987

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): 2.09E-022 Pa (1.57E-024 mm Hg)

Log Koa (Koawin est ): 24.561

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

Mackay model : 1.43E+016

Octanol/air (Koa) model: 8.93E+011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 128.7946 E-12 cm3/molecule-sec

Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.997 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec

Half-Life = 0.504 Days (at 7E11 mol/cm3)

Half-Life = 12.090 Hrs

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 32.34 L/kg (MCI method)

Log Koc: 1.510 (MCI method)

Koc : 0.0271 L/kg (Kow method)

Log Koc: -1.567 (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) = -4.3729 days (HL = 4.237e-005 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: -3.60 (estimated)

Volatilization from Water:

Henry LC: 1.69E-030 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.356E+026 hours (3.065E+025 days)

Half-Life from Model Lake : 8.025E+027 hours (3.344E+026 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 1.36e-006 1.71 1000

Water 25 900 1000

Soil 74.9 1.8e+003 1000

Sediment 0.086 8.1e+003 0

Persistence Time: 1.37e+003 hr

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