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: 068258-95-7

SMILES : O(C(OC1C)(CCC=C(C)C)C)C1

CHEM : 1,3-Dioxolane, 2,4-dimethyl-2-(4-methyl-3-pentenyl)-

MOL FOR: C11 H20 O2

MOL WT : 184.28

------------------------------ 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) = 3.98

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

Boiling Pt (deg C): 226.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 12.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.14 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 18.7 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 20.83

log Kow used: 3.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 208.45 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.23E-004 atm-m3/mole (2.26E+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: 1.630E-003 atm-m3/mole (1.651E+002 Pa-m3/mole)

VP: 0.14 mm Hg (source: MPBPVP)

WS: 20.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.98 (KowWin est)

Log Kaw used: -2.040 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.020

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2188

Biowin2 (Non-Linear Model) : 0.0003

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5625 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4089 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3733

Biowin6 (MITI Non-Linear Model): 0.1769

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4330

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): 17.6 Pa (0.132 mm Hg)

Log Koa (Koawin est ): 6.020

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

Mackay model : 1.7E-007

Octanol/air (Koa) model: 2.57E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.16E-006

Mackay model : 1.36E-005

Octanol/air (Koa) model: 2.06E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 106.7857 E-12 cm3/molecule-sec

Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.202 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

9.9E-006 (Junge-Pankow, Mackay avg)

2.06E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 98.52 L/kg (MCI method)

Log Koc: 1.994 (MCI method)

Koc : 881.8 L/kg (Kow method)

Log Koc: 2.945 (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 = 2.295 (BCF = 197.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1060 days (HL = 1.277 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.545 (BCF = 350.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.545 (BAF = 351)

log Kow used: 3.98 (estimated)

Volatilization from Water:

Henry LC: 0.000223 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.949 hours

Half-Life from Model Lake : 167.8 hours (6.992 days)

Removal In Wastewater Treatment:

Total removal: 34.92 percent

Total biodegradation: 0.29 percent

Total sludge adsorption: 27.78 percent

Total to Air: 6.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0864 0.505 1000

Water 23.9 900 1000

Soil 75.9 1.8e+003 1000

Sediment 0.159 8.1e+003 0

Persistence Time: 524 hr

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