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: 110-87-2

SMILES : O(C=CCC1)C1

CHEM : 2H-Pyran, 3,4-dihydro-

MOL FOR: C5 H8 O1

MOL WT : 84.12

------------------------------ 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) = 1.21

Log Kow (Exper. database match) = 0.69

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 99.44 (Adapted Stein & Brown method)

Melting Pt (deg C): -71.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 76.1 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.01E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -70 deg C

BP (exp database): 86 deg C

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

Water Solubility at 25 deg C (mg/L): 3.306e+004

log Kow used: 0.69 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 53333 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 : 5.26E-003 atm-m3/mole (5.33E+002 Pa-m3/mole)

Group Method: 7.56E-004 atm-m3/mole (7.66E+001 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: 2.548E-004 atm-m3/mole (2.582E+001 Pa-m3/mole)

VP: 76.1 mm Hg (source: MPBPVP)

WS: 3.31E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.69 (exp database)

Log Kaw used: -0.667 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 1.357

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3601

Biowin2 (Non-Linear Model) : 0.1659

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0046 (weeks )

Biowin4 (Primary Survey Model) : 3.7166 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5349

Biowin6 (MITI Non-Linear Model): 0.6806

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0717

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): 9.79E+003 Pa (73.4 mm Hg)

Log Koa (Koawin est ): 1.357

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

Mackay model : 3.07E-010

Octanol/air (Koa) model: 5.58E-012

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.11E-008

Mackay model : 2.45E-008

Octanol/air (Koa) model: 4.47E-010

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 85.4975 E-12 cm3/molecule-sec

Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.501 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec

Half-Life = 0.201 Days (at 7E11 mol/cm3)

Half-Life = 4.836 Hrs

Fraction sorbed to airborne particulates (phi):

1.78E-008 (Junge-Pankow, Mackay avg)

4.47E-010 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 19.59 L/kg (MCI method)

Log Koc: 1.292 (MCI method)

Koc : 16.45 L/kg (Kow method)

Log Koc: 1.216 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0775 days (HL = 0.08366 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.111 (BCF = 1.292)

Log BAF Arnot-Gobas method (upper trophic) = 0.111 (BAF = 1.292)

log Kow used: 0.69 (expkow database)

Volatilization from Water:

Henry LC: 0.000756 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.646 hours

Half-Life from Model Lake : 94.86 hours (3.953 days)

Removal In Wastewater Treatment:

Total removal: 25.79 percent

Total biodegradation: 0.07 percent

Total sludge adsorption: 1.40 percent

Total to Air: 24.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.36 1.85 1000

Water 53.1 360 1000

Soil 45.3 720 1000

Sediment 0.141 3.24e+003 0

Persistence Time: 138 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy