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: 124-38-9

SMILES : O=C=O

CHEM : Carbon dioxide

MOL FOR: C1 O2

MOL WT : 44.01

------------------------------ 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) = 0.83

Log Kow (Exper. database match) = 0.83

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): -16.00 (Adapted Stein & Brown method)

Melting Pt (deg C): -105.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.78E+004 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.37E+006 (Mean VP of Antoine & Grain methods)

MP (exp database): -56.5 deg C

BP (exp database): -78.48 deg C

VP (exp database): 4.83E+04 mm Hg (6.44E+006 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 2.572e+004

log Kow used: 0.83 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1480 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1474.9 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.52E-002 atm-m3/mole (1.54E+003 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 1.52E-02 atm-m3/mole (1.54E+003 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: 1.711E-003 atm-m3/mole (1.734E+002 Pa-m3/mole)

VP: 1.78E+004 mm Hg (source: MPBPVP)

WS: 2.57E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.83 (exp database)

Log Kaw used: -0.207 (exp database)

Log Koa (KOAWIN v1.10 estimate): 1.037

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7266

Biowin2 (Non-Linear Model) : 0.9156

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1019 (weeks )

Biowin4 (Primary Survey Model) : 3.7842 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5812

Biowin6 (MITI Non-Linear Model): 0.7782

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8361

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 6.44E+006 Pa (4.83E+004 mm Hg)

Log Koa (Koawin est ): 1.037

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

Mackay model : 4.66E-013

Octanol/air (Koa) model: 2.67E-012

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.68E-011

Mackay model : 3.73E-011

Octanol/air (Koa) model: 2.14E-010

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec

Half-Life = -------

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.7E-011 (Junge-Pankow, Mackay avg)

2.14E-010 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 14.29 L/kg (Kow method)

Log Koc: 1.155 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3948 days (HL = 0.04029 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.123 (BCF = 1.328)

Log BAF Arnot-Gobas method (upper trophic) = 0.123 (BAF = 1.328)

log Kow used: 0.83 (expkow database)

Volatilization from Water:

Henry LC: 0.0152 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 0.7025 hours (42.15 min)

Half-Life from Model Lake : 63.29 hours (2.637 days)

Removal In Wastewater Treatment:

Total removal: 85.60 percent

Total biodegradation: 0.03 percent

Total sludge adsorption: 0.48 percent

Total to Air: 85.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 55.7 1e+005 1000

Water 42.6 360 1000

Soil 1.64 720 1000

Sediment 0.0797 3.24e+003 0

Persistence Time: 146 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy