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: 50281-45-3

SMILES : CC1=CCCC(=CC(=O)C(CC1)C(C)C)C

CHEM : (2Z,6Z,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-one

MOL FOR: C15 H24 O1

MOL WT : 220.36

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 5.37

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

Boiling Pt (deg C): 309.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 62.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00101 (Modified Grain method)

VP (Pa, 25 deg C) : 0.134 (Modified Grain method)

Subcooled liquid VP: 0.00226 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.8894

log Kow used: 5.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.7915 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 3.76E-004 atm-m3/mole (3.81E+001 Pa-m3/mole)

Group Method: 3.15E-005 atm-m3/mole (3.19E+000 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: 3.293E-004 atm-m3/mole (3.336E+001 Pa-m3/mole)

VP: 0.00101 mm Hg (source: MPBPVP)

WS: 0.889 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.37 (KowWin est)

Log Kaw used: -1.813 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.183

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6495

Biowin2 (Non-Linear Model) : 0.3605

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6897 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5076 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2290

Biowin6 (MITI Non-Linear Model): 0.1043

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6276

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): 0.301 Pa (0.00226 mm Hg)

Log Koa (Koawin est ): 7.183

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

Mackay model : 9.96E-006

Octanol/air (Koa) model: 3.74E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000359

Mackay model : 0.000796

Octanol/air (Koa) model: 0.000299

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 183.4107 E-12 cm3/molecule-sec

Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.700 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec

Half-Life = 0.023 Days (at 7E11 mol/cm3)

Half-Life = 32.747 Min

Fraction sorbed to airborne particulates (phi):

0.000578 (Junge-Pankow, Mackay avg)

0.000299 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2410 L/kg (MCI method)

Log Koc: 3.382 (MCI method)

Koc : 1.233E+004 L/kg (Kow method)

Log Koc: 4.091 (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 = 3.210 (BCF = 1622 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7527 days (HL = 5.658 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.294 (BCF = 1969)

Log BAF Arnot-Gobas method (upper trophic) = 3.419 (BAF = 2625)

log Kow used: 5.37 (estimated)

Volatilization from Water:

Henry LC: 3.15E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 29.11 hours (1.213 days)

Half-Life from Model Lake : 442 hours (18.42 days)

Removal In Wastewater Treatment:

Total removal: 86.45 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 85.57 percent

Total to Air: 0.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0208 0.393 1000

Water 15.8 900 1000

Soil 82.1 1.8e+003 1000

Sediment 2.14 8.1e+003 0

Persistence Time: 1.03e+003 hr

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