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: 000098-82-8

SMILES : c(cccc1)(c1)C(C)C

CHEM : Benzene, (1-methylethyl)-


MOL WT : 120.20

------------------------------ 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) = 3.45

Log Kow (Exper. database match) = 3.66

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

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

Boiling Pt (deg C): 157.02 (Adapted Stein & Brown method)

Melting Pt (deg C): -46.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.59 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 478 (Mean VP of Antoine & Grain methods)

MP (exp database): -96.0 deg C

BP (exp database): 152.4 deg C

VP (exp database): 4.50E+00 mm Hg (6.00E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 75.03

log Kow used: 3.66 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 61.3 mg/L (25 deg C)

Exper. Ref: SANEMASA,I ET AL. (1982)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 86.85 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.05E-002 atm-m3/mole (1.06E+003 Pa-m3/mole)

Group Method: 1.23E-002 atm-m3/mole (1.24E+003 Pa-m3/mole)

Exper Database: 1.15E-02 atm-m3/mole (1.17E+003 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: 7.567E-003 atm-m3/mole (7.668E+002 Pa-m3/mole)

VP: 3.59 mm Hg (source: MPBPVP)

WS: 75 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.66 (exp database)

Log Kaw used: -0.328 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.988

Log Koa (experimental database): 3.980

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8731

Biowin2 (Non-Linear Model) : 0.9754

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8807 (weeks )

Biowin4 (Primary Survey Model) : 3.6107 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3867

Biowin6 (MITI Non-Linear Model): 0.4894

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3366

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.0270

BioHC Half-Life (days) : 10.6425

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

Vapor pressure (liquid/subcooled): 600 Pa (4.5 mm Hg)

Log Koa (Exp database): 3.980

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

Mackay model : 5E-009

Octanol/air (Koa) model: 2.34E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.81E-007

Mackay model : 4E-007

Octanol/air (Koa) model: 1.88E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.9005 E-12 cm3/molecule-sec

Half-Life = 1.550 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.600 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.9E-007 (Junge-Pankow, Mackay avg)

1.88E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 697.8 L/kg (MCI method)

Log Koc: 2.844 (MCI method)

Koc : 1500 L/kg (Kow method)

Log Koc: 3.176 (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 = 2.082 (BCF = 120.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2141 days (HL = 0.6108 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.225 (BCF = 167.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.225 (BAF = 167.8)

log Kow used: 3.66 (expkow database)

Volatilization from Water:

Henry LC: 0.0115 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.175 hours

Half-Life from Model Lake : 104.7 hours (4.364 days)

Removal In Wastewater Treatment:

Total removal: 83.38 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 10.89 percent

Total to Air: 72.42 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 14.7 39.5 1000

Water 34.6 360 1000

Soil 49.8 720 1000

Sediment 0.897 3.24e+003 0

Persistence Time: 180 hr

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