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: 59300-40-2

SMILES : CC1(C2CCC(C2)C1=C)O

CHEM :

MOL FOR: C9 H14 O1

MOL WT : 138.21

------------------------------ 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) = 2.39

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

Boiling Pt (deg C): 192.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.118 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 15.8 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2501

log Kow used: 2.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1582.5 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 4.44E-006 atm-m3/mole (4.50E-001 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: 8.580E-006 atm-m3/mole (8.694E-001 Pa-m3/mole)

VP: 0.118 mm Hg (source: MPBPVP)

WS: 2.5E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.39 (KowWin est)

Log Kaw used: -3.741 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.131

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4978

Biowin2 (Non-Linear Model) : 0.3369

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6816 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4949 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4654

Biowin6 (MITI Non-Linear Model): 0.3686

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0059

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): 14.1 Pa (0.106 mm Hg)

Log Koa (Koawin est ): 6.131

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

Mackay model : 2.12E-007

Octanol/air (Koa) model: 3.32E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.67E-006

Mackay model : 1.7E-005

Octanol/air (Koa) model: 2.66E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 60.2148 E-12 cm3/molecule-sec

Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.132 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

1.23E-005 (Junge-Pankow, Mackay avg)

2.66E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 49.07 L/kg (MCI method)

Log Koc: 1.691 (MCI method)

Koc : 68.49 L/kg (Kow method)

Log Koc: 1.836 (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 = 1.245 (BCF = 17.57 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0505 days (HL = 0.8901 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.396 (BCF = 24.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.396 (BAF = 24.88)

log Kow used: 2.39 (estimated)

Volatilization from Water:

Henry LC: 4.44E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 156.2 hours (6.509 days)

Half-Life from Model Lake : 1803 hours (75.12 days)

Removal In Wastewater Treatment:

Total removal: 3.06 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.71 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 0.229 3.62 1000

Water 29.7 900 1000

Soil 70 1.8e+003 1000

Sediment 0.126 8.1e+003 0

Persistence Time: 797 hr

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