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 Num: 040942-73-2

SMILES : O=C(CC(C(C(=O)C1)CCCCC)C1)C

CHEM : Cyclopentanone, 3-(2-oxopropyl)-2-pentyl-

MOL FOR: C13 H22 O2

MOL WT : 210.32

------------------------------ 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) = 2.37

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

Boiling Pt (deg C): 305.02 (Adapted Stein & Brown method)

Melting Pt (deg C): 76.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000908 (Modified Grain method)

VP (Pa, 25 deg C) : 0.121 (Modified Grain method)

Subcooled liquid VP: 0.00278 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 368.5

log Kow used: 2.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 435.59 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.42E-007 atm-m3/mole (1.44E-002 Pa-m3/mole)

Group Method: 1.77E-008 atm-m3/mole (1.80E-003 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: 6.819E-007 atm-m3/mole (6.909E-002 Pa-m3/mole)

VP: 0.000908 mm Hg (source: MPBPVP)

WS: 369 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.37 (KowWin est)

Log Kaw used: -5.236 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.606

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7695

Biowin2 (Non-Linear Model) : 0.7231

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9878 (weeks )

Biowin4 (Primary Survey Model) : 3.7689 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6342

Biowin6 (MITI Non-Linear Model): 0.6275

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4557

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): 0.371 Pa (0.00278 mm Hg)

Log Koa (Koawin est ): 7.606

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

Mackay model : 8.09E-006

Octanol/air (Koa) model: 9.91E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000292

Mackay model : 0.000647

Octanol/air (Koa) model: 0.000792

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.6421 E-12 cm3/molecule-sec

Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.410 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00047 (Junge-Pankow, Mackay avg)

0.000792 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 116.8 L/kg (MCI method)

Log Koc: 2.068 (MCI method)

Koc : 423.8 L/kg (Kow method)

Log Koc: 2.627 (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 = 1.229 (BCF = 16.93 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8461 days (HL = 0.1425 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.220 (BCF = 16.61)

Log BAF Arnot-Gobas method (upper trophic) = 1.220 (BAF = 16.61)

log Kow used: 2.37 (estimated)

Volatilization from Water:

Henry LC: 1.77E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.797E+004 hours (1999 days)

Half-Life from Model Lake : 5.235E+005 hours (2.181E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.78 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.68 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 0.215 6.82 1000

Water 21.7 360 1000

Soil 77.9 720 1000

Sediment 0.141 3.24e+003 0

Persistence Time: 615 hr

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