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: 74410-10-9

SMILES : CC1COC2C1CCC(=C2)C

CHEM : (3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran

MOL FOR: C10 H16 O1

MOL WT : 152.24

------------------------------ 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) = 3.05

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

Boiling Pt (deg C): 198.59 (Adapted Stein & Brown method)

Melting Pt (deg C): -3.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.553 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 73.8 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 184.4

log Kow used: 3.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 570.85 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ethers

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

Bond Method : 2.11E-004 atm-m3/mole (2.14E+001 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: 6.007E-004 atm-m3/mole (6.087E+001 Pa-m3/mole)

VP: 0.553 mm Hg (source: MPBPVP)

WS: 184 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.05 (KowWin est)

Log Kaw used: -2.064 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.114

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3277

Biowin2 (Non-Linear Model) : 0.0703

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8541 (weeks )

Biowin4 (Primary Survey Model) : 3.6184 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3642

Biowin6 (MITI Non-Linear Model): 0.1697

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1045

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): 67.7 Pa (0.508 mm Hg)

Log Koa (Koawin est ): 5.114

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

Mackay model : 4.43E-008

Octanol/air (Koa) model: 3.19E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.6E-006

Mackay model : 3.54E-006

Octanol/air (Koa) model: 2.55E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 111.2214 E-12 cm3/molecule-sec

Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.154 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.57E-006 (Junge-Pankow, Mackay avg)

2.55E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 299.2 L/kg (MCI method)

Log Koc: 2.476 (MCI method)

Koc : 332.3 L/kg (Kow method)

Log Koc: 2.522 (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 = 1.679 (BCF = 47.77 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5499 days (HL = 3.547 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.045 (BCF = 110.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.045 (BAF = 111)

log Kow used: 3.05 (estimated)

Volatilization from Water:

Henry LC: 0.000211 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.683 hours

Half-Life from Model Lake : 154.5 hours (6.439 days)

Removal In Wastewater Treatment:

Total removal: 14.61 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.71 percent

Total to Air: 8.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0873 0.501 1000

Water 21.9 360 1000

Soil 77.7 720 1000

Sediment 0.285 3.24e+003 0

Persistence Time: 384 hr

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