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:

SMILES : CC(C)C2c1ccccc1C(O)(C)C3OC23


MOL FOR: C14 H18 O2

MOL WT : 218.30

------------------------------ 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) = 2.68

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

Boiling Pt (deg C): 307.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 90.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.93E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00257 (Modified Grain method)

Subcooled liquid VP: 8.3E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0111 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 581.6

log Kow used: 2.68 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 584.57 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Epoxides, mono

Benzyl Alcohols

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

Bond Method : 7.12E-010 atm-m3/mole (7.21E-005 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: 9.532E-009 atm-m3/mole (9.658E-004 Pa-m3/mole)

VP: 1.93E-005 mm Hg (source: MPBPVP)

WS: 582 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.68 (KowWin est)

Log Kaw used: -7.536 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.216

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1670

Biowin2 (Non-Linear Model) : 0.0093

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4211 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3011 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1304

Biowin6 (MITI Non-Linear Model): 0.0456

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5441

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): 0.0111 Pa (8.3E-005 mm Hg)

Log Koa (Koawin est ): 10.216

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

Mackay model : 0.000271

Octanol/air (Koa) model: 0.00404

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0097

Mackay model : 0.0212

Octanol/air (Koa) model: 0.244

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.3265 E-12 cm3/molecule-sec

Half-Life = 0.803 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.631 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0155 (Junge-Pankow, Mackay avg)

0.244 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 217.1 L/kg (MCI method)

Log Koc: 2.337 (MCI method)

Koc : 80.44 L/kg (Kow method)

Log Koc: 1.905 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Ka (acid-catalyzed) at 25 deg C : 7.584E-003 L/mol-sec

Ka Half-Life at pH 7: 28.960 years

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.437 (BCF = 27.36 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1742 days (HL = 0.6696 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.635 (BCF = 43.18)

Log BAF Arnot-Gobas method (upper trophic) = 1.635 (BAF = 43.18)

log Kow used: 2.68 (estimated)

Volatilization from Water:

Henry LC: 7.12E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.215E+006 hours (5.062E+004 days)

Half-Life from Model Lake : 1.325E+007 hours (5.523E+005 days)

Removal In Wastewater Treatment:

Total removal: 3.73 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.62 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 0.00566 19.3 1000

Water 14.3 900 1000

Soil 85.5 1.8e+003 1000

Sediment 0.18 8.1e+003 0

Persistence Time: 1.71e+003 hr

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