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: 000504-63-2

SMILES : OCCCO

CHEM : 1,3-Propanediol

MOL FOR: C3 H8 O2

MOL WT : 76.10

------------------------------ 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) = -0.71

Log Kow (Exper. database match) = -1.04

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

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

Boiling Pt (deg C): 175.00 (Adapted Stein & Brown method)

Melting Pt (deg C): -19.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0207 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.76 (Mean VP of Antoine & Grain methods)

MP (exp database): -26.7 deg C

BP (exp database): 214.4 deg C

VP (exp database): 4.41E-02 mm Hg (5.88E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -1.04 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.74E-007 atm-m3/mole (1.76E-002 Pa-m3/mole)

Group Method: 7.92E-011 atm-m3/mole (8.02E-006 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: 2.073E-009 atm-m3/mole (2.100E-004 Pa-m3/mole)

VP: 0.0207 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.04 (exp database)

Log Kaw used: -5.148 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.108

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0288

Biowin2 (Non-Linear Model) : 0.9847

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3509 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9968 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9563

Biowin6 (MITI Non-Linear Model): 0.9741

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1796

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): 5.88 Pa (0.0441 mm Hg)

Log Koa (Koawin est ): 4.108

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

Mackay model : 5.1E-007

Octanol/air (Koa) model: 3.15E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.84E-005

Mackay model : 4.08E-005

Octanol/air (Koa) model: 2.52E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.7348 E-12 cm3/molecule-sec

Half-Life = 1.099 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.185 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.96E-005 (Junge-Pankow, Mackay avg)

2.52E-007 (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 : 0.3365 L/kg (Kow method)

Log Koc: -0.473 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1024 days (HL = 0.0079 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8953)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8953)

log Kow used: -1.04 (expkow database)

Volatilization from Water:

Henry LC: 1.74E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2936 hours (122.3 days)

Half-Life from Model Lake : 3.21E+004 hours (1338 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.41 26.4 1000

Water 38.7 208 1000

Soil 58.8 416 1000

Sediment 0.0684 1.87e+003 0

Persistence Time: 283 hr

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