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: 000302-72-7

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

CHEM : DL-Alanine

MOL FOR: C3 H7 N1 O2

MOL WT : 89.09

------------------------------ 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) = -2.99

Log Kow (Exper. database match) = -2.85

Exper. Ref: SANGSTER (1994)

Log Kow (Exper. database match) = -2.96

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

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

Boiling Pt (deg C): 380.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 244.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.68E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.57E-006 (Modified Grain method)

MP (exp database): 292.0 deg C

Subcooled liquid VP: 2.49E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00332 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.59e+005

log Kow used: -2.96 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.64e+005 mg/L (25 deg C)

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

Water Sol (Exper. database match) = 1.66e+005 mg/L (25 deg C)

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

Water Sol (Exper. database match) = 1.65e+005 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.445e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines-acid

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

Bond Method : 1.49E-009 atm-m3/mole (1.51E-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: 8.751E-015 atm-m3/mole (8.867E-010 Pa-m3/mole)

VP: 2.68E-008 mm Hg (source: MPBPVP)

WS: 3.59E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.96 (exp database)

Log Kaw used: -7.215 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.255

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9317

Biowin2 (Non-Linear Model) : 0.9706

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3913 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1480 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6113

Biowin6 (MITI Non-Linear Model): 0.6733

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9547

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): 0.00332 Pa (2.49E-005 mm Hg)

Log Koa (Koawin est ): 4.255

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

Mackay model : 0.000904

Octanol/air (Koa) model: 4.42E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0316

Mackay model : 0.0674

Octanol/air (Koa) model: 3.53E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 35.2188 E-12 cm3/molecule-sec

Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.644 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0495 (Junge-Pankow, Mackay avg)

3.53E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.38 L/kg (MCI method)

Log Koc: 0.140 (MCI method)

Koc : 0.03138 L/kg (Kow method)

Log Koc: -1.503 (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) = -1.8344 days (HL = 0.01464 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -2.96 (expkow database)

Volatilization from Water:

Henry LC: 1.49E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.709E+005 hours (1.545E+004 days)

Half-Life from Model Lake : 4.046E+006 hours (1.686E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.0605 7.29 1000

Water 33.5 208 1000

Soil 66.3 416 1000

Sediment 0.0598 1.87e+003 0

Persistence Time: 382 hr

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