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: 930050-18-3

SMILES : CCCCCC(=O)NCCc1cc(c(cc1)O)O


MOL FOR: C14 H21 N1 O3

MOL WT : 251.33

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.51

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

Boiling Pt (deg C): 445.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 187.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.58E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 6.1E-008 (Modified Grain method)

Subcooled liquid VP: 2.26E-008 mm Hg (25 deg C, Mod-Grain method)

: 3.02E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 639.5

log Kow used: 2.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9895 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Phenols, Poly

Phenol Amines

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

Bond Method : 8.85E-017 atm-m3/mole (8.97E-012 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: 2.368E-013 atm-m3/mole (2.400E-008 Pa-m3/mole)

VP: 4.58E-010 mm Hg (source: MPBPVP)

WS: 640 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.51 (KowWin est)

Log Kaw used: -14.442 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.952

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2328

Biowin2 (Non-Linear Model) : 0.9983

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9258 (weeks )

Biowin4 (Primary Survey Model) : 3.9705 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4360

Biowin6 (MITI Non-Linear Model): 0.3859

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2458

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): 3.01E-006 Pa (2.26E-008 mm Hg)

Log Koa (Koawin est ): 16.952

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

Mackay model : 0.996

Octanol/air (Koa) model: 2.2E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.973

Mackay model : 0.988

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 76.7213 E-12 cm3/molecule-sec

Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.673 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.98 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4624 L/kg (MCI method)

Log Koc: 3.665 (MCI method)

Koc : 418.4 L/kg (Kow method)

Log Koc: 2.622 (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 = 1.321 (BCF = 20.94 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.3387 days (HL = 0.004584 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.564 (BCF = 3.666)

Log BAF Arnot-Gobas method (upper trophic) = 0.564 (BAF = 3.666)

log Kow used: 2.51 (estimated)

Volatilization from Water:

Henry LC: 8.85E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.049E+013 hours (4.37E+011 days)

Half-Life from Model Lake : 1.144E+014 hours (4.767E+012 days)

Removal In Wastewater Treatment:

Total removal: 3.12 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.02 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 7.57e-008 3.35 1000

Water 15.6 360 1000

Soil 82.2 720 1000

Sediment 2.22 3.24e+003 0

Persistence Time: 799 hr

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