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 Num: 010321-71-8

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

CHEM : 2-Pentenoic acid, 4-methyl-

MOL FOR: C6 H10 O2

MOL WT : 114.15

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.76

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

Boiling Pt (deg C): 201.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 14.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.115 (Modified Grain method)

VP (Pa, 25 deg C) : 15.4 (Modified Grain method)

MP (exp database): 35 deg C

BP (exp database): 217 deg C

Subcooled liquid VP: 0.142 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 8168

log Kow used: 1.76 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7431 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 7.98E-007 atm-m3/mole (8.08E-002 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: 2.115E-006 atm-m3/mole (2.143E-001 Pa-m3/mole)

VP: 0.115 mm Hg (source: MPBPVP)

WS: 8.17E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.76 (KowWin est)

Log Kaw used: -4.486 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.246

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7659

Biowin2 (Non-Linear Model) : 0.8840

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3115 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0686 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5162

Biowin6 (MITI Non-Linear Model): 0.5893

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5508

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): 18.9 Pa (0.142 mm Hg)

Log Koa (Koawin est ): 6.246

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

Mackay model : 1.58E-007

Octanol/air (Koa) model: 4.33E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.72E-006

Mackay model : 1.27E-005

Octanol/air (Koa) model: 3.46E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.5346 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 25.1946 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 5.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 5.094 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]

Fraction sorbed to airborne particulates (phi):

9.2E-006 (Junge-Pankow, Mackay avg)

3.46E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.33 L/kg (MCI method)

Log Koc: 0.865 (MCI method)

Koc : 13.47 L/kg (Kow method)

Log Koc: 1.129 (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) = -0.4110 days (HL = 0.3881 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.814 (BCF = 6.514)

Log BAF Arnot-Gobas method (upper trophic) = 0.814 (BAF = 6.514)

log Kow used: 1.76 (estimated)

Volatilization from Water:

Henry LC: 7.98E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 785 hours (32.71 days)

Half-Life from Model Lake : 8653 hours (360.5 days)

Removal In Wastewater Treatment:

Total removal: 2.12 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.98 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.57 9.22 1000

Water 38.3 208 1000

Soil 60.1 416 1000

Sediment 0.0768 1.87e+003 0

Persistence Time: 250 hr

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