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: 059259-90-4

SMILES : O(c(c(O1)cc(c2)C(OC)OC)c2)C1

CHEM : 1,3-Benzodioxole, 5-(dimethoxymethyl)-

MOL FOR: C10 H12 O4

MOL WT : 196.20

------------------------------ 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) = 1.50

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

Boiling Pt (deg C): 272.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 65.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00343 (Modified Grain method)

VP (Pa, 25 deg C) : 0.458 (Modified Grain method)

Subcooled liquid VP: 0.00823 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2389

log Kow used: 1.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 735.46 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 4.75E-009 atm-m3/mole (4.81E-004 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: 3.706E-007 atm-m3/mole (3.756E-002 Pa-m3/mole)

VP: 0.00343 mm Hg (source: MPBPVP)

WS: 2.39E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.50 (KowWin est)

Log Kaw used: -6.712 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.212

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2232

Biowin2 (Non-Linear Model) : 0.1053

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6320 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6994 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5573

Biowin6 (MITI Non-Linear Model): 0.5475

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1453

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): 1.1 Pa (0.00823 mm Hg)

Log Koa (Koawin est ): 8.212

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

Mackay model : 2.73E-006

Octanol/air (Koa) model: 4E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.87E-005

Mackay model : 0.000219

Octanol/air (Koa) model: 0.00319

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 55.0780 E-12 cm3/molecule-sec

Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.330 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000159 (Junge-Pankow, Mackay avg)

0.00319 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 11.69 L/kg (MCI method)

Log Koc: 1.068 (MCI method)

Koc : 48.47 L/kg (Kow method)

Log Koc: 1.685 (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 = 0.658 (BCF = 4.545 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7716 days (HL = 0.1692 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.572 (BCF = 3.733)

Log BAF Arnot-Gobas method (upper trophic) = 0.572 (BAF = 3.733)

log Kow used: 1.50 (estimated)

Volatilization from Water:

Henry LC: 4.75E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.727E+005 hours (7194 days)

Half-Life from Model Lake : 1.884E+006 hours (7.848E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.97 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.88 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 0.0471 4.66 1000

Water 34.9 900 1000

Soil 64.9 1.8e+003 1000

Sediment 0.0862 8.1e+003 0

Persistence Time: 1.06e+003 hr

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