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: 000095-93-2

SMILES : c(c(cc(c1C)C)C)(c1)C

CHEM : Benzene, 1,2,4,5-tetramethyl-

MOL FOR: C10 H14

MOL WT : 134.22

------------------------------ 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) = 4.18

Log Kow (Exper. database match) = 4.00

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

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

Boiling Pt (deg C): 190.74 (Adapted Stein & Brown method)

Melting Pt (deg C): -4.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.118 (Modified Grain method)

VP (Pa, 25 deg C) : 15.7 (Modified Grain method)

MP (exp database): 79.3 deg C

BP (exp database): 196.8 deg C

VP (exp database): 5.28E-01 mm Hg (7.04E+001 Pa) at 25 deg C

Subcooled liquid VP: 1.82 mm Hg (25 deg C, exp database VP )

: 242 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 33.94

log Kow used: 4.00 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3.48 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18.215 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.99E-003 atm-m3/mole (8.10E+002 Pa-m3/mole)

Group Method: 7.05E-003 atm-m3/mole (7.15E+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: 6.140E-004 atm-m3/mole (6.221E+001 Pa-m3/mole)

VP: 0.118 mm Hg (source: MPBPVP)

WS: 33.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.00 (exp database)

Log Kaw used: -0.486 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.486

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9023

Biowin2 (Non-Linear Model) : 0.9681

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6032 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3800 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4951

Biowin6 (MITI Non-Linear Model): 0.5299

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8419

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6374

BioHC Half-Life (days) : 4.3390

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 243 Pa (1.82 mm Hg)

Log Koa (Koawin est ): 4.486

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

Mackay model : 1.24E-008

Octanol/air (Koa) model: 7.52E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.47E-007

Mackay model : 9.89E-007

Octanol/air (Koa) model: 6.01E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.5132 E-12 cm3/molecule-sec

Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.257 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.18E-007 (Junge-Pankow, Mackay avg)

6.01E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1006 L/kg (MCI method)

Log Koc: 3.003 (MCI method)

Koc : 2959 L/kg (Kow method)

Log Koc: 3.471 (Kow method)

Experimental Log Koc: 3.12 (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 = 2.306 (BCF = 202.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1833 days (HL = 0.6557 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.341 (BCF = 219.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.342 (BAF = 219.6)

log Kow used: 4.00 (expkow database)

Volatilization from Water:

Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.278 hours

Half-Life from Model Lake : 111.1 hours (4.629 days)

Removal In Wastewater Treatment:

Total removal: 78.32 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 21.00 percent

Total to Air: 57.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.84 12.5 1000

Water 26 900 1000

Soil 68.8 1.8e+003 1000

Sediment 1.45 8.1e+003 0

Persistence Time: 309 hr

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