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: 487-06-9

SMILES : O(C(=O)C=C1)c(cc(c2)OC)c1c2OC

CHEM : Limettin

MOL FOR: C11 H10 O4

MOL WT : 206.20

------------------------------ 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) = 1.67

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

Boiling Pt (deg C): 345.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 102.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.29E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00124 (Modified Grain method)

MP (exp database): 149 deg C

Subcooled liquid VP: 0.000169 mm Hg (25 deg C, Mod-Grain method)

: 0.0226 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1510

log Kow used: 1.67 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 214.74 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 2.43E-008 atm-m3/mole (2.46E-003 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: 1.669E-009 atm-m3/mole (1.691E-004 Pa-m3/mole)

VP: 9.29E-006 mm Hg (source: MPBPVP)

WS: 1.51E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.67 (KowWin est)

Log Kaw used: -6.003 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.673

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0874

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7675 (weeks )

Biowin4 (Primary Survey Model) : 3.9334 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8625

Biowin6 (MITI Non-Linear Model): 0.8809

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8669

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): 0.0225 Pa (0.000169 mm Hg)

Log Koa (Koawin est ): 7.673

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

Mackay model : 0.000133

Octanol/air (Koa) model: 1.16E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00479

Mackay model : 0.0105

Octanol/air (Koa) model: 0.000924

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 212.9392 E-12 cm3/molecule-sec

Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.603 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Fraction sorbed to airborne particulates (phi):

0.00766 (Junge-Pankow, Mackay avg)

0.000924 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 52.39 L/kg (MCI method)

Log Koc: 1.719 (MCI method)

Koc : 78.54 L/kg (Kow method)

Log Koc: 1.895 (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 = 0.772 (BCF = 5.914 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1600 days (HL = 0.06918 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.623 (BCF = 4.193)

Log BAF Arnot-Gobas method (upper trophic) = 0.623 (BAF = 4.193)

log Kow used: 1.67 (estimated)

Volatilization from Water:

Henry LC: 2.43E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.46E+004 hours (1442 days)

Half-Life from Model Lake : 3.776E+005 hours (1.573E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.03 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.94 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 0.0977 1.1 1000

Water 28.7 360 1000

Soil 71.1 720 1000

Sediment 0.114 3.24e+003 0

Persistence Time: 466 hr

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