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: 000091-16-7

SMILES : O(c(c(OC)ccc1)c1)C

CHEM : Benzene, 1,2-dimethoxy-

MOL FOR: C8 H10 O2

MOL WT : 138.17

------------------------------ 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) = 1.64

Log Kow (Exper. database match) = 1.60

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

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

Boiling Pt (deg C): 192.33 (Adapted Stein & Brown method)

Melting Pt (deg C): -5.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.267 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 35.6 (Mean VP of Antoine & Grain methods)

MP (exp database): 22.5 deg C

BP (exp database): 206 deg C

VP (exp database): 4.70E-01 mm Hg (6.27E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 3666

log Kow used: 1.60 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 524.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.89E-005 atm-m3/mole (1.91E+000 Pa-m3/mole)

Group Method: 3.54E-003 atm-m3/mole (3.58E+002 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: 1.324E-005 atm-m3/mole (1.342E+000 Pa-m3/mole)

VP: 0.267 mm Hg (source: MPBPVP)

WS: 3.67E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.60 (exp database)

Log Kaw used: -3.112 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.712

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9456

Biowin2 (Non-Linear Model) : 0.9961

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7776 (weeks )

Biowin4 (Primary Survey Model) : 3.8026 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7252

Biowin6 (MITI Non-Linear Model): 0.8458

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6513

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): 62.7 Pa (0.47 mm Hg)

Log Koa (Koawin est ): 4.712

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

Mackay model : 4.79E-008

Octanol/air (Koa) model: 1.26E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.73E-006

Mackay model : 3.83E-006

Octanol/air (Koa) model: 1.01E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.2604 E-12 cm3/molecule-sec

Half-Life = 0.528 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.335 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.78E-006 (Junge-Pankow, Mackay avg)

1.01E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 61.07 L/kg (MCI method)

Log Koc: 1.786 (MCI method)

Koc : 83.55 L/kg (Kow method)

Log Koc: 1.922 (Kow method)

Experimental Log Koc: 2.03 (database)

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 = 0.723 (BCF = 5.281 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4104 days (HL = 0.3887 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.681 (BCF = 4.8)

Log BAF Arnot-Gobas method (upper trophic) = 0.681 (BAF = 4.8)

log Kow used: 1.60 (expkow database)

Volatilization from Water:

Henry LC: 0.00354 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.394 hours

Half-Life from Model Lake : 113.8 hours (4.74 days)

Removal In Wastewater Treatment:

Total removal: 58.92 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 1.00 percent

Total to Air: 57.88 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 6.86 7.33 1000

Water 59.3 360 1000

Soil 33.5 720 1000

Sediment 0.257 3.24e+003 0

Persistence Time: 108 hr

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