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 Num: 018368-91-7

SMILES : C1C2(CCC1C(C)(C)C2(O)CC)C

CHEM :

MOL FOR: C12 H22 O1

MOL WT : 182.31

------------------------------ 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) = 3.80

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

Boiling Pt (deg C): 229.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00801 (Modified Grain method)

VP (Pa, 25 deg C) : 1.07 (Modified Grain method)

Subcooled liquid VP: 0.0115 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 99.48

log Kow used: 3.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 108.66 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.18E-005 atm-m3/mole (1.20E+000 Pa-m3/mole)

Group Method: 3.79E-006 atm-m3/mole (3.84E-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: 1.931E-005 atm-m3/mole (1.957E+000 Pa-m3/mole)

VP: 0.00801 mm Hg (source: MPBPVP)

WS: 99.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.80 (KowWin est)

Log Kaw used: -3.317 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.117

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1090

Biowin2 (Non-Linear Model) : 0.0086

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1599 (months )

Biowin4 (Primary Survey Model) : 3.1244 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4953

Biowin6 (MITI Non-Linear Model): 0.3886

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7795

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): 1.53 Pa (0.0115 mm Hg)

Log Koa (Koawin est ): 7.117

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

Mackay model : 1.96E-006

Octanol/air (Koa) model: 3.21E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.07E-005

Mackay model : 0.000156

Octanol/air (Koa) model: 0.000257

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.2245 E-12 cm3/molecule-sec

Half-Life = 1.301 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.606 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000114 (Junge-Pankow, Mackay avg)

0.000257 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 220.5 L/kg (MCI method)

Log Koc: 2.343 (MCI method)

Koc : 412.6 L/kg (Kow method)

Log Koc: 2.616 (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 = 2.172 (BCF = 148.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2205 days (HL = 1.661 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.530 (BCF = 338.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.530 (BAF = 339.2)

log Kow used: 3.80 (estimated)

Volatilization from Water:

Henry LC: 3.79E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 210 hours (8.748 days)

Half-Life from Model Lake : 2404 hours (100.2 days)

Removal In Wastewater Treatment:

Total removal: 21.98 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 21.56 percent

Total to Air: 0.17 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.753 31.2 1000

Water 18.1 1.44e+003 1000

Soil 80.9 2.88e+003 1000

Sediment 0.247 1.3e+004 0

Persistence Time: 1.42e+003 hr

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