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: 27451-36-1

SMILES : C(#N)CC(O)C=C

CHEM : 4-PENTENENITRILE, 3-HYDROXY-

MOL FOR: C5 H7 N1 O1

MOL WT : 97.12

------------------------------ 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) = -0.35

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

Boiling Pt (deg C): 200.89 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0699 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 9.32 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1.281e+005

log Kow used: -0.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.4336e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 1.95E-009 atm-m3/mole (1.97E-004 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: 6.973E-008 atm-m3/mole (7.065E-003 Pa-m3/mole)

VP: 0.0699 mm Hg (source: MPBPVP)

WS: 1.28E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.35 (KowWin est)

Log Kaw used: -7.098 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.748

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1670

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0621 (weeks )

Biowin4 (Primary Survey Model) : 3.7719 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6733

Biowin6 (MITI Non-Linear Model): 0.7982

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6084

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): 8.37 Pa (0.0628 mm Hg)

Log Koa (Koawin est ): 6.748

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

Mackay model : 3.58E-007

Octanol/air (Koa) model: 1.37E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.29E-005

Mackay model : 2.87E-005

Octanol/air (Koa) model: 0.00011

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.4731 E-12 cm3/molecule-sec

Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.672 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):

2.08E-005 (Junge-Pankow, Mackay avg)

0.00011 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.181 L/kg (MCI method)

Log Koc: 0.339 (MCI method)

Koc : 5.155 L/kg (Kow method)

Log Koc: 0.712 (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) = -1.6706 days (HL = 0.02135 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9151)

Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.9151)

log Kow used: -0.35 (estimated)

Volatilization from Water:

Henry LC: 1.95E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.959E+005 hours (1.233E+004 days)

Half-Life from Model Lake : 3.228E+006 hours (1.345E+005 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 0.0424 6.64 1000

Water 36.9 360 1000

Soil 63 720 1000

Sediment 0.0708 3.24e+003 0

Persistence Time: 577 hr

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