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: 067874-81-1

SMILES : O(C(C(CC(C1CC2)(C2C)C3)C1(C)C)(C3)C)C

CHEM : 1H-3a,7-Methanoazulene, octahydro-6-methoxy-3,6,8,8-tetramethyl-, [3R

-(3a,3a ,6a,7 ,8aa)]-

MOL FOR: C16 H28 O1

MOL WT : 236.40

------------------------------ 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) = 5.03

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

Boiling Pt (deg C): 265.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 62.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0201 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.68 (Mean VP of Antoine & Grain methods)

MP (exp database): <25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.436

log Kow used: 5.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.086 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.90E-003 atm-m3/mole (3.95E+002 Pa-m3/mole)

Group Method: 2.45E-004 atm-m3/mole (2.48E+001 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: 4.354E-003 atm-m3/mole (4.412E+002 Pa-m3/mole)

VP: 0.0201 mm Hg (source: MPBPVP)

WS: 1.44 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.03 (KowWin est)

Log Kaw used: -0.797 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.827

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2641

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0317 (months )

Biowin4 (Primary Survey Model) : 3.0366 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3512

Biowin6 (MITI Non-Linear Model): 0.0897

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3034

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): 2.71 Pa (0.0203 mm Hg)

Log Koa (Koawin est ): 5.827

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

Mackay model : 1.11E-006

Octanol/air (Koa) model: 1.65E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4E-005

Mackay model : 8.87E-005

Octanol/air (Koa) model: 1.32E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.8860 E-12 cm3/molecule-sec

Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.454 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.43E-005 (Junge-Pankow, Mackay avg)

1.32E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6748 L/kg (MCI method)

Log Koc: 3.829 (MCI method)

Koc : 4138 L/kg (Kow method)

Log Koc: 3.617 (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 = 2.983 (BCF = 960.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8749 days (HL = 7.497 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.356 (BCF = 2270)

Log BAF Arnot-Gobas method (upper trophic) = 3.452 (BAF = 2833)

log Kow used: 5.03 (estimated)

Volatilization from Water:

Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.243 hours

Half-Life from Model Lake : 186.1 hours (7.755 days)

Removal In Wastewater Treatment:

Total removal: 79.37 percent

Total biodegradation: 0.66 percent

Total sludge adsorption: 76.87 percent

Total to Air: 1.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.503 12.9 1000

Water 8 1.44e+003 1000

Soil 87.5 2.88e+003 1000

Sediment 4.03 1.3e+004 0

Persistence Time: 1.53e+003 hr

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