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: 153311-54-7

SMILES : CCCCCC=CC(=O)CCc1ccc(cc1)O

CHEM :

MOL FOR: C16 H22 O2

MOL WT : 246.35

------------------------------ 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) = 4.50

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

Boiling Pt (deg C): 363.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 118.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.84E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000245 (Modified Grain method)

Subcooled liquid VP: 1.57E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00209 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 13.42

log Kow used: 4.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.1637 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

Vinyl/Allyl Ketones

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

Bond Method : 1.42E-009 atm-m3/mole (1.44E-004 Pa-m3/mole)

Group Method: 2.34E-010 atm-m3/mole (2.37E-005 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: 4.444E-008 atm-m3/mole (4.503E-003 Pa-m3/mole)

VP: 1.84E-006 mm Hg (source: MPBPVP)

WS: 13.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.50 (KowWin est)

Log Kaw used: -7.236 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.736

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9160

Biowin2 (Non-Linear Model) : 0.9158

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9122 (weeks )

Biowin4 (Primary Survey Model) : 3.7103 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3983

Biowin6 (MITI Non-Linear Model): 0.3353

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3930

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): 0.00209 Pa (1.57E-005 mm Hg)

Log Koa (Koawin est ): 11.736

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

Mackay model : 0.00143

Octanol/air (Koa) model: 0.134

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0492

Mackay model : 0.103

Octanol/air (Koa) model: 0.914

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 101.2984 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 108.1384 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.267 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.187 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.076 (Junge-Pankow, Mackay avg)

0.914 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8311 L/kg (MCI method)

Log Koc: 3.920 (MCI method)

Koc : 5979 L/kg (Kow method)

Log Koc: 3.777 (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 = 2.639 (BCF = 435.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3602 days (HL = 0.4363 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.244 (BCF = 175.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.244 (BAF = 175.4)

log Kow used: 4.50 (estimated)

Volatilization from Water:

Henry LC: 2.34E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.927E+006 hours (1.636E+005 days)

Half-Life from Model Lake : 4.284E+007 hours (1.785E+006 days)

Removal In Wastewater Treatment:

Total removal: 56.03 percent

Total biodegradation: 0.52 percent

Total sludge adsorption: 55.51 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 0.00409 2.41 1000

Water 15.3 360 1000

Soil 80.8 720 1000

Sediment 3.82 3.24e+003 0

Persistence Time: 802 hr

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