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: 008001-88-5

SMILES : C=C(C)C(CC5)C(C5(CO)CC3)C(CC4)C3(C)C2(C)C4C1(C)CCC(O)C(C)(C)C1CC2

CHEM : Oils, birch-tar

MOL FOR: C30 H50 O2

MOL WT : 442.73

------------------------------ 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) = 8.18

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

Boiling Pt (deg C): 495.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 210.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.09E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 4.12E-011 (Modified Grain method)

MP (exp database): 250 deg C

Subcooled liquid VP: 8.63E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.15E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0001726

log Kow used: 8.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.032573 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.34E-006 atm-m3/mole (5.41E-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: 1.043E-009 atm-m3/mole (1.057E-004 Pa-m3/mole)

VP: 3.09E-013 mm Hg (source: MPBPVP)

WS: 0.000173 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.18 (KowWin est)

Log Kaw used: -3.661 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.841

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0654

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4801 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7007 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3916

Biowin6 (MITI Non-Linear Model): 0.0169

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.1315

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): 1.15E-008 Pa (8.63E-011 mm Hg)

Log Koa (Koawin est ): 11.841

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

Mackay model : 261

Octanol/air (Koa) model: 0.17

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.932

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 95.0781 E-12 cm3/molecule-sec

Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.350 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.932 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.212E+005 L/kg (MCI method)

Log Koc: 5.717 (MCI method)

Koc : 4.235E+004 L/kg (Kow method)

Log Koc: 4.627 (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 = 3.548 (BCF = 3531 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.4662 days (HL = 292.6 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.204 (BCF = 1598)

Log BAF Arnot-Gobas method (upper trophic) = 6.676 (BAF = 4.738e+006)

log Kow used: 8.18 (estimated)

Volatilization from Water:

Henry LC: 5.34E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 232.8 hours (9.702 days)

Half-Life from Model Lake : 2717 hours (113.2 days)

Removal In Wastewater Treatment:

Total removal: 94.02 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.24 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.016 2.42 1000

Water 3.65 4.32e+003 1000

Soil 70 8.64e+003 1000

Sediment 26.3 3.89e+004 0

Persistence Time: 6.42e+003 hr

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