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: 96-24-2

SMILES : OCC(O)CCL

CHEM : 1,2-Propanediol, 3-chloro-

MOL FOR: C3 H7 CL1 O2

MOL WT : 110.54

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = -0.53

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

Boiling Pt (deg C): 210.44 (Adapted Stein & Brown method)

Melting Pt (deg C): -1.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0266 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.55 (Mean VP of Antoine & Grain methods)

BP (exp database): 116 @ 11 mm Hg deg C

VP (exp database): 2.00E-01 mm Hg (2.67E+001 Pa) at 20 deg C

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

Water Solubility at 25 deg C (mg/L): 3.06e+005

log Kow used: -0.53 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)

Exper. Ref: LANDE,SS ET AL. (1980)

Water Sol Estimate from Fragments:

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

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Halo Alcohols

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

Bond Method : 6.11E-008 atm-m3/mole (6.19E-003 Pa-m3/mole)

Group Method: 2.81E-012 atm-m3/mole (2.85E-007 Pa-m3/mole)

Exper Database: 2.91E-08 atm-m3/mole (2.95E-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: 1.264E-008 atm-m3/mole (1.281E-003 Pa-m3/mole)

VP: 0.0266 mm Hg (source: MPBPVP)

WS: 3.06E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.53 (KowWin est)

Log Kaw used: -5.925 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.395

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9010

Biowin2 (Non-Linear Model) : 0.8608

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1016 (weeks )

Biowin4 (Primary Survey Model) : 3.8465 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7548

Biowin6 (MITI Non-Linear Model): 0.8120

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9731

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): 26.7 Pa (0.2 mm Hg)

Log Koa (Koawin est ): 5.395

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

Mackay model : 1.12E-007

Octanol/air (Koa) model: 6.1E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.06E-006

Mackay model : 9E-006

Octanol/air (Koa) model: 4.88E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.7440 E-12 cm3/molecule-sec

Half-Life = 1.381 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 16.574 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.53E-006 (Junge-Pankow, Mackay avg)

4.88E-006 (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 : 0.6443 L/kg (Kow method)

Log Koc: -0.191 (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) = -1.8880 days (HL = 0.01294 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9038)

Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9038)

log Kow used: -0.53 (estimated)

Volatilization from Water:

Henry LC: 2.91E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.115E+004 hours (881.4 days)

Half-Life from Model Lake : 2.309E+005 hours (9619 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.566 33.1 1000

Water 39.2 360 1000

Soil 60.1 720 1000

Sediment 0.0734 3.24e+003 0

Persistence Time: 526 hr

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