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: 005205-11-8

SMILES : O=C(OCC=C(C)C)c(cccc1)c1

CHEM : 2-Buten-1-ol, 3-methyl-, benzoate

MOL FOR: C12 H14 O2

MOL WT : 190.24

------------------------------ 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) = 3.63

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

Boiling Pt (deg C): 269.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00941 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.25 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 38.64

log Kow used: 3.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 126.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 1.12E-004 atm-m3/mole (1.13E+001 Pa-m3/mole)

Group Method: 3.62E-005 atm-m3/mole (3.67E+000 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: 6.096E-005 atm-m3/mole (6.177E+000 Pa-m3/mole)

VP: 0.00941 mm Hg (source: MPBPVP)

WS: 38.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.63 (KowWin est)

Log Kaw used: -2.339 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.969

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9592

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9410 (weeks )

Biowin4 (Primary Survey Model) : 3.8071 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5874

Biowin6 (MITI Non-Linear Model): 0.6404

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5423

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): 1.28 Pa (0.00963 mm Hg)

Log Koa (Koawin est ): 5.969

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

Mackay model : 2.34E-006

Octanol/air (Koa) model: 2.29E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.44E-005

Mackay model : 0.000187

Octanol/air (Koa) model: 1.83E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 89.2967 E-12 cm3/molecule-sec

Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.437 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):

0.000136 (Junge-Pankow, Mackay avg)

1.83E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 623.3 L/kg (MCI method)

Log Koc: 2.795 (MCI method)

Koc : 736.8 L/kg (Kow method)

Log Koc: 2.867 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec

Kb Half-Life at pH 8: 74.060 days

Kb Half-Life at pH 7: 2.028 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.065 (BCF = 116 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7544 days (HL = 0.176 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.807 (BCF = 64.19)

Log BAF Arnot-Gobas method (upper trophic) = 1.807 (BAF = 64.19)

log Kow used: 3.63 (estimated)

Volatilization from Water:

Henry LC: 3.62E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 23.72 hours

Half-Life from Model Lake : 374.4 hours (15.6 days)

Removal In Wastewater Treatment:

Total removal: 17.83 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 15.99 percent

Total to Air: 1.63 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0628 0.523 1000

Water 23.5 360 1000

Soil 75.9 720 1000

Sediment 0.555 3.24e+003 0

Persistence Time: 443 hr

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