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: 35692-94-5

SMILES : CC1(C)CC(O)CC(C)=C1C=O

CHEM :

MOL FOR: C10 H16 O2

MOL WT : 168.24

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

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) = 1.90

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

Boiling Pt (deg C): 269.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000462 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0617 (Modified Grain method)

Subcooled liquid VP: 0.000926 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 4851

log Kow used: 1.90 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 52736 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Aldehydes

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

Bond Method : 6.89E-009 atm-m3/mole (6.99E-004 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: 2.108E-008 atm-m3/mole (2.136E-003 Pa-m3/mole)

VP: 0.000462 mm Hg (source: MPBPVP)

WS: 4.85E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.90 (KowWin est)

Log Kaw used: -6.550 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.450

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9269

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7976 (weeks )

Biowin4 (Primary Survey Model) : 3.7777 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9049

Biowin6 (MITI Non-Linear Model): 0.9018

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3179

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): 0.123 Pa (0.000926 mm Hg)

Log Koa (Koawin est ): 8.450

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

Mackay model : 2.43E-005

Octanol/air (Koa) model: 6.92E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000877

Mackay model : 0.00194

Octanol/air (Koa) model: 0.0055

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 67.7230 E-12 cm3/molecule-sec

Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.895 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec

Half-Life = 0.969 Days (at 7E11 mol/cm3)

Half-Life = 23.249 Hrs

Fraction sorbed to airborne particulates (phi):

0.00141 (Junge-Pankow, Mackay avg)

0.0055 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 21.64 L/kg (Kow method)

Log Koc: 1.335 (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 = 0.920 (BCF = 8.311 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5581 days (HL = 0.2766 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.913 (BCF = 8.179)

Log BAF Arnot-Gobas method (upper trophic) = 0.913 (BAF = 8.179)

log Kow used: 1.90 (estimated)

Volatilization from Water:

Henry LC: 6.89E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.102E+005 hours (4593 days)

Half-Life from Model Lake : 1.203E+006 hours (5.01E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.16 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.07 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 0.107 3.26 1000

Water 32.9 360 1000

Soil 66.9 720 1000

Sediment 0.0741 3.24e+003 0

Persistence Time: 542 hr

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