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: 061826-53-7

SMILES : OCC(=C(C(CC1C2)(C(C3)(C)C)C2)C1(C)C)C3

CHEM : 2H-2,4a-Methanonaphthalene-8-methanol, 1,3,4,5,6,7-hexahydro-1,1,5,5-

tetramethyl-, (2S)-

MOL FOR: C16 H26 O1

MOL WT : 234.39

------------------------------ 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) = 4.86

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

Boiling Pt (deg C): 314.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 102.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.3E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00124 (Modified Grain method)

Subcooled liquid VP: 5.24E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00699 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.577

log Kow used: 4.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.6797 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 1.98E-005 atm-m3/mole (2.01E+000 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: 4.361E-007 atm-m3/mole (4.419E-002 Pa-m3/mole)

VP: 9.3E-006 mm Hg (source: MPBPVP)

WS: 6.58 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.86 (KowWin est)

Log Kaw used: -3.092 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.952

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2429

Biowin2 (Non-Linear Model) : 0.0125

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2048 (months )

Biowin4 (Primary Survey Model) : 3.1787 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5410

Biowin6 (MITI Non-Linear Model): 0.3824

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8868

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): 0.00699 Pa (5.24E-005 mm Hg)

Log Koa (Koawin est ): 7.952

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

Mackay model : 0.000429

Octanol/air (Koa) model: 2.2E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0153

Mackay model : 0.0332

Octanol/air (Koa) model: 0.00176

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 120.5062 E-12 cm3/molecule-sec

Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.065 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.0242 (Junge-Pankow, Mackay avg)

0.00176 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2367 L/kg (MCI method)

Log Koc: 3.374 (MCI method)

Koc : 1592 L/kg (Kow method)

Log Koc: 3.202 (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 = 2.874 (BCF = 749 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5453 days (HL = 3.51 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.077 (BCF = 1193)

Log BAF Arnot-Gobas method (upper trophic) = 3.095 (BAF = 1245)

log Kow used: 4.86 (estimated)

Volatilization from Water:

Henry LC: 1.98E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 46.83 hours (1.951 days)

Half-Life from Model Lake : 639.3 hours (26.64 days)

Removal In Wastewater Treatment:

Total removal: 72.90 percent

Total biodegradation: 0.64 percent

Total sludge adsorption: 72.00 percent

Total to Air: 0.25 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0451 1.35 1000

Water 12.8 1.44e+003 1000

Soil 85.1 2.88e+003 1000

Sediment 2.11 1.3e+004 0

Persistence Time: 1.59e+003 hr

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