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: 152570-76-8

SMILES : COc1cc(cc(c1CL)OC)CO

CHEM :

MOL FOR: C9 H11 CL1 O3

MOL WT : 202.64

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 1.88

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

Boiling Pt (deg C): 302.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.28E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00437 (Modified Grain method)

Subcooled liquid VP: 0.000113 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3392

log Kow used: 1.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2726.2 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Benzyl Alcohols

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

Bond Method : 5.64E-010 atm-m3/mole (5.71E-005 Pa-m3/mole)

Group Method: 2.62E-008 atm-m3/mole (2.66E-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: 2.578E-009 atm-m3/mole (2.612E-004 Pa-m3/mole)

VP: 3.28E-005 mm Hg (source: MPBPVP)

WS: 3.39E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.88 (KowWin est)

Log Kaw used: -7.637 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.517

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8912

Biowin2 (Non-Linear Model) : 0.9766

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5885 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6737 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6286

Biowin6 (MITI Non-Linear Model): 0.5648

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5653

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): 0.0151 Pa (0.000113 mm Hg)

Log Koa (Koawin est ): 9.517

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

Mackay model : 0.000199

Octanol/air (Koa) model: 0.000807

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00714

Mackay model : 0.0157

Octanol/air (Koa) model: 0.0607

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 177.1282 E-12 cm3/molecule-sec

Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.725 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0114 (Junge-Pankow, Mackay avg)

0.0607 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 14.72 L/kg (MCI method)

Log Koc: 1.168 (MCI method)

Koc : 46.28 L/kg (Kow method)

Log Koc: 1.665 (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 = 0.653 (BCF = 4.498 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5235 days (HL = 3.338 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.951 (BCF = 8.933)

Log BAF Arnot-Gobas method (upper trophic) = 0.951 (BAF = 8.933)

log Kow used: 1.88 (estimated)

Volatilization from Water:

Henry LC: 2.62E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.181E+004 hours (1326 days)

Half-Life from Model Lake : 3.472E+005 hours (1.447E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.15 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 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 0.0758 1.45 1000

Water 37.9 900 1000

Soil 61.9 1.8e+003 1000

Sediment 0.0989 8.1e+003 0

Persistence Time: 782 hr

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