2,5,8,11-tetramethyldodec-6-yne-5,8-diol

Other distribution data

Administrative data

Endpoint:

other distribution data

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

2001

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: estimated according to EC Directive 92/69/EEC and Regulation EC/440/2008 guideline methods. US EPA (2007) Estimation Program Interface (EPI) Suite version 3.05. United States Environmental Protection

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2001

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: EPIWIN V3.05 LEV3EPI Fugacity Model

Principles of method if other than guideline:

Method: other

GLP compliance:

not specified

Type of study:

volatility

Test material

Test material information

Constituent 1

Reference substance name:

2,5,8,11-tetramethyldodec-6-yne-5,8-diol

EC Number:

269-348-0

EC Name:

2,5,8,11-tetramethyldodec-6-yne-5,8-diol

Cas Number:

68227-33-8

Molecular formula:

C16H30O2

IUPAC Name:

2,5,8,11-tetramethyldodec-6-yne-5,8-diol

Constituent 2

Reference substance name:

2,5,8,11-tetramethyl-6-dodecyne-5,8-diol

IUPAC Name:

2,5,8,11-tetramethyl-6-dodecyne-5,8-diol

Results and discussion

Any other information on results incl. tables

CAS Number:

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

------------------------------ EPI SUMMARY (v3.05) --------------------------

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) : ------

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): 4.59

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838

Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644

Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228

Frag | 2 | #C [acetylenic carbon] | 0.1334 | 0.2668

Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172

Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352

Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 4.5912

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

------------------------ SUMMARY MPBVP v1.43 --------------------

Boiling Point: 326.75 deg C (Adapted Stein and Brown Method)

Melting Point: 199.50 deg C (Adapted Joback Method)

Melting Point: 77.13 deg C (Gold and Ogle Method)

Mean Melt Pt : 138.31 deg C (Joback; Gold,Ogle Methods)

Selected MP: 107.72 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

(Using BP: 326.75 deg C (estimated))

(Using MP: 107.72 deg C (estimated))

VP: 1.01E-006 mm Hg (Antoine Method)

: 0.000135 Pa (Antoine Method)

VP: 1.88E-006 mm Hg (Modified Grain Method)

: 0.000251 Pa (Modified Grain Method)

VP: 0.000137 mm Hg (Mackay Method)

: 0.0183 Pa (Mackay Method)

Selected VP: 1.88E-006 mm Hg (Modified Grain Method)

: 0.000251 Pa (Modified Grain Method)

Subcooled liquid VP: 1.22E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00163 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 6 | -CH3 | 21.98 | 131.88

Group | 4 | -CH2- | 24.22 | 96.88

Group | 2 | >CH- | 11.86 | 23.72

Group | 2 | >C< | 4.50 | 9.00

Group | 2 | #C- | 32.99 | 65.98

Group | 2 | -OH (tertiary) | 69.32 | 138.64

* | | Equation Constant | | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 664.28

RESULT- corr | BOILING POINT in deg Kelvin | 599.91

| BOILING POINT in deg C | 326.75

-------------------------------------------------------

-------+-----+--------------------+----------+---------

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 6 | -CH3 | -5.10 | -30.60

Group | 4 | -CH2- | 11.27 | 45.08

Group | 2 | >CH- | 12.64 | 25.28

Group | 2 | >C< | 46.43 | 92.86

Group | 2 | #C- | 64.32 | 128.64

Group | 2 | -OH (tertiary) | 44.45 | 88.90

* | | Equation Constant | | 122.50

=============+====================+==========+=========

RESULT | MELTING POINT in deg Kelvin | 472.66

| MELTING POINT in deg C | 199.50

-------------------------------------------------------

Water Sol from Kow (WSKOW v1.42) Results:

========================================

Water Sol: 2.682 mg/L

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 4.59

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 4.59

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

Correction(s): Value

-------------------- -----

No Applicable Correction Factors

Log Water Solubility (in moles/L) : -4.977

Water Solubility at 25 deg C (mg/L): 2.682

WATERNT Program (v1.01) Results:

===============================

Water Sol (v1.01 est): 100.91 mg/L

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

-------+-----+--------------------------------------------+----------+---------

TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+----------+---------

Frag | 6 | -CH3 [aliphatic carbon] |-0.3213 | -1.9276

Frag | 4 | -CH2- [aliphatic carbon] |-0.5370 | -2.1481

Frag | 2 | -CH [aliphatic carbon] |-0.5285 | -1.0570

Frag | 2 | ðC [acetylenic carbon] |-0.2829 | -0.5659

Frag | 2 | -OH [hydroxy, aliphatic attach] | 1.6012 | 3.2025

Frag | 2 | -tert Carbon [3 or more carbon attach] |-0.5774 | -1.1547

Const | | Equation Constant | | 0.2492

-------+-----+--------------------------------------------+----------+---------

Log Water Sol (moles/L) at 25 dec C = -3.4016

Water Solubility (mg/L) at 25 dec C = 100.91

ECOSAR Program (v1.11) Results:

===============================

ECOSAR Version 1.11 Results Page

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

CAS Num:

ChemID1:

MOL FOR: C16 H30 O2

MOL WT : 254.42

Log Kow: 4.591 (EPISuite Kowwin v1.68 Estimate)

Log Kow: (User Entered)

Log Kow: (PhysProp DB exp value - for comparison only)

Melt Pt: (User Entered for Wat Sol estimate)

Melt Pt: (deg C, PhysProp DB exp value for Wat Sol estimate)

Wat Sol: 2.682 (mg/L, EPISuite WSKowwin v1.43 Estimate)

Wat Sol: (User Entered)

Wat Sol: (PhysProp DB exp value)

--------------------------------------

Values used to Generate ECOSAR Profile

--------------------------------------

Log Kow: 4.591 (EPISuite Kowwin v1.68 Estimate)

Wat Sol: 2.682 (mg/L, EPISuite WSKowwin v1.43 Estimate)

--------------------------------------

ECOSAR v1.11 Class-specific Estimations

--------------------------------------

Propargyl Alcohol-hindered

Predicted

ECOSAR Class Organism Duration End Pt mg/L (ppm)

=========================== ================== ======== ====== ==========

Propargyl Alcohol-hindered : Fish 96-hr LC50 1.173

Propargyl Alcohol-hindered : Daphnid 48-hr LC50 1.681

Propargyl Alcohol-hindered : Fish ChV 0.146 !

Propargyl Alcohol-hindered : Daphnid ChV 1.005 !

=========================== ================== ======== ====== ==========

Neutral Organic SAR : Fish 96-hr LC50 0.984

(Baseline Toxicity) : Daphnid 48-hr LC50 0.710

: Green Algae 96-hr EC50 1.422

: Fish ChV 0.128

: Daphnid ChV 0.135

: Green Algae ChV 0.634

Note: * = asterisk designates: Chemical may not be soluble enough to

measure this predicted effect. If the effect level exceeds the

water solubility by 10X, typically no effects at saturation (NES)

are reported.

NOTE: ! = exclamation designates: The toxicity value was estimated through

application of acute-to-chronic ratios per methods outlined in

the ECOSAR Methodology Document provided in the ECOSAR Help Menu.

------------------------------

Class Specific LogKow Cut-Offs

------------------------------

If the log Kow of the chemical is greater than the endpoint specific cut-offs

presented below, then no effects at saturation are expected for those endpoints.

Propargyl Alcohol-hindered:

--------------------------

Maximum LogKow: 5.0 (LC50)

Maximum LogKow: 6.4 (EC50)

Maximum LogKow: 8.0 (ChV)

Baseline Toxicity SAR Limitations:

---------------------------------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

HENRYWIN (v3.20) Program Results:

=============================

Bond Est : 4.31E-007 atm-m3/mole (4.37E-002 Pa-m3/mole)

Group Est: Incomplete

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

--------------------------- HENRYWIN v3.20 Results --------------------------

----------+---------------------------------------------+---------+----------

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

----------+---------------------------------------------+---------+----------

HYDROGEN | 28 Hydrogen to Carbon (aliphatic) Bonds | | -3.3510

HYDROGEN | 2 Hydrogen to Oxygen Bonds | | 6.4635

FRAGMENT | 12 C-C | | 1.3956

FRAGMENT | 2 C-O | | 2.1709

FRAGMENT | 2 C-Ct | | 1.0750

FRAGMENT | 1 C#C | | 0.0000

FACTOR | 1 Additional aliphatic alcohol -OH(s) | | -3.0000

----------+---------------------------------------------+---------+----------

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 4.754

----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 4.31E-007 atm-m3/mole

= 1.76E-005 unitless

= 4.37E-002 Pa-m3/mole

--------+-----------------------------------------------+------------+--------

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE

--------+-----------------------------------------------+------------+--------

| 6 CH3 (X) | | -3.72

| 4 CH2 (C)(C) | | -0.60

| 2 CH (C)(C)(C) | | 0.48

| 2 Ct (C) | | 1.92

| 2 O-H (C) | | 8.90

| MISSING Value for: C (Ct)(C)(C)(O)

| MISSING Value for: C (O)(C)(C)(Ct)

--------+-----------------------------------------------+------------+--------

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 6.98

--------+-----------------------------------------------+------------+--------

For Henry LC Comparison Purposes:

Exper Database: none available

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.347E-007 atm-m3/mole (2.378E-002 Pa-m3/mole)

VP: 1.88E-006 mm Hg (source: MPBPVP)

WS: 2.68 mg/L (source: WSKOWWIN)

Log Octanol-Air (KOAWIN v1.10) Results:

======================================

Log Koa: 9.344

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

--------------------------- KOAWIN v1.10 Results --------------------------

Log Koa (octanol/air) estimate: 9.344

Koa (octanol/air) estimate: 2.208e+009

Using:

Log Kow: 4.59 (KowWin est)

HenryLC: 4.31e-007 atm-m3/mole (HenryWin est)

Log Kaw: -4.754 (air/water part.coef.)

LogKow : ---- (exp database)

LogKow : 4.59 (KowWin estimate)

Henry LC: --- atm-m3/mole(exp database)

Henry LC: 4.31e-007 atm-m3/mole (HenryWin bond estimate)

Log Koa (octanol/air) estimate: 9.344 (from KowWin/HenryWin)

BIOWIN (v4.10) Program Results:

==============================

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

--------------------------- BIOWIN v4.10 Results ----------------------------

Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast

Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast

Biowin3 (Ultimate Biodegradation Timeframe): Months

Biowin4 (Primary Biodegradation Timeframe): Weeks

Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast

Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast

Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast

Ready Biodegradability Prediction: NO

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1839 | -0.3679

MolWt| * | Molecular Weight Parameter | | -0.1211

Const| * | Equation Constant | | 0.7475

============+============================================+=========+=========

RESULT | Biowin1 (Linear Biodeg Probability) | | 0.2586

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 2 | Carbon with 4 single bonds & no hydrogens | -1.7232 | -3.4464

MolWt| * | Molecular Weight Parameter | | -3.6127

============+============================================+=========+=========

RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.0171

============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2121 | -0.4242

MolWt| * | Molecular Weight Parameter | | -0.5622

Const| * | Equation Constant | | 3.1992

============+============================================+=========+=========

RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.2127

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1534 | -0.3069

MolWt| * | Molecular Weight Parameter | | -0.3671

Const| * | Equation Constant | | 3.8477

============+============================================+=========+=========

RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.1738

============+============================================+=========+=========

Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks

(Primary & Ultimate) 2.00 -> months 1.00 -> longer

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 2 | Carbon with 4 single bonds & no hydrogens | 0.0676 | 0.1352

Frag | 6 | Methyl [-CH3] | 0.0004 | 0.0025

Frag | 4 | -CH2- [linear] | 0.0494 | 0.1977

Frag | 2 | -CH- [linear] | -0.0507 | -0.1013

MolWt| * | Molecular Weight Parameter | | -0.7569

Const| * | Equation Constant | | 0.7121

============+============================================+=========+=========

RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.1893

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 2 | Carbon with 4 single bonds & no hydrogens | 0.3990 | 0.7980

Frag | 6 | Methyl [-CH3] | 0.0194 | 0.1166

Frag | 4 | -CH2- [linear] | 0.4295 | 1.7180

Frag | 2 | -CH- [linear] | -0.0998 | -0.1995

MolWt| * | Molecular Weight Parameter | | -7.3447

============+============================================+=========+=========

RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0842

============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable

A Probability Less Than 0.5 indicates --> NOT Readily Degradable

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.3342 | -0.6685

Frag | 6 | Methyl [-CH3] | -0.0796 | -0.4774

Frag | 4 | -CH2- [linear] | 0.0260 | 0.1040

Frag | 2 | -CH- [linear] | -0.1659 | -0.3317

Const| * | Equation Constant | | 0.8361

============+============================================+=========+=========

RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.5376

============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

Ready Biodegradability Prediction: (YES or NO)

----------------------------------------------

Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey

model) result is "weeks" or faster (i.e. "days", "days to weeks", or

"weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then

the prediction is YES (readily biodegradable). If this condition is not

satisfied, the prediction is NO (not readily biodegradable). This method

is based on application of Bayesian analysis to ready biodegradation data

(see Help). Biowin5 and 6 also predict ready biodegradability, but for

degradation in the OECD301C test only; using data from the Chemicals

Evaluation and Research Institute Japan (CERIJ) database.

BioHCwin (v1.01) Program Results:

==============================

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

-------------------------- BioHCwin v1.01 Results ---------------------------

NO Estimate Possible ... Structure NOT a Hydrocarbon

(Contains atoms other than C, H or S (-S-))

AEROWIN Program (v1.00) Results:

===============================

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

Vapor pressure (liquid/subcooled): 0.00163 Pa (1.22E-005 mm Hg)

Log Koa (Koawin est ): 9.344

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

Mackay model : 0.00184

Octanol/air (Koa) model: 0.000542

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0625

Mackay model : 0.129

Octanol/air (Koa) model: 0.0416

AOP Program (v1.92) Results:

===========================

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------

Hydrogen Abstraction = 18.0323 E-12 cm3/molecule-sec

Reaction with N, S and -OH = 0.2800 E-12 cm3/molecule-sec

Addition to Triple Bonds = 27.0000 E-12 cm3/molecule-sec

Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec

Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec

Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec

OVERALL OH Rate Constant = 45.3123 E-12 cm3/molecule-sec

HALF-LIFE = 0.236 Days (12-hr day; 1.5E6 OH/cm3)

HALF-LIFE = 2.833 Hrs

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------

OVERALL OZONE Rate Constant = 0.003000 E-17 cm3/molecule-sec

HALF-LIFE = 382.000 Days (at 7E11 mol/cm3)

Experimental Database: NO Structure Matches

Fraction sorbed to airborne particulates (phi):

0.0955 (Junge-Pankow, Mackay avg)

0.0416 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

KOCWIN Program (v2.00) Results:

==============================

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 8.040

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.7911

Fragment Correction(s):

2 Aliphatic Alcohol (-C-OH) ........... : -2.6358

Corrected Log Koc .................................. : 2.1553

Estimated Koc: 143 L/kg <===========

Koc Estimate from Log Kow:

-------------------------

Log Kow (Kowwin estimate) ......................... : 4.59

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.4640

Fragment Correction(s):

2 Aliphatic Alcohol (-C-OH) ........... : -0.8229

Corrected Log Koc .................................. : 2.6411

Estimated Koc: 437.6 L/kg <===========

HYDROWIN Program (v2.00) Results:

================================

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

--------------------------- HYDROWIN v2.00 Results ---------------------------

Currently, this program can NOT estimate a hydrolysis rate constant for

the type of chemical structure entered!!

ONLY Esters, Carbamates, Epoxides, Halomethanes (containing 1-3 halogens),

Specific Alkyl Halides & Phosphorus Esters can be estimated!!

When present, various hydrolyzable compound-types will be identified.

For more information, (Click OVERVIEW in Help or see the User's Guide)

***** CALCULATION NOT PERFORMED *****

BCFBAF Program (v3.01) Results:

==============================

SMILES : OC(C#CC(O)(CCC(C)C)C)(CCC(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 2.70 (BCF = 497 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.645 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.41 (BAF = 255 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.59

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 2.696 (BCF = 496.9 L/kg wet-wt)

===========================================================

Whole Body Primary Biotransformation Rate Estimate for Fish:

===========================================================

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969

Frag | 6 | Methyl [-CH3] | 0.2451 | 1.4706

Frag | 4 | -CH2- [linear] | 0.0242 | 0.0967

Frag | 2 | -CH- [linear] | -0.1912 | -0.3825

L Kow| * | Log Kow = 4.59 (KowWin estimate) | 0.3073 | 1.4111

MolWt| * | Molecular Weight Parameter | | -0.6524

Const| * | Equation Constant | | -1.5371

============+============================================+=========+=========

RESULT | LOG Bio Half-Life (days) | | -0.1903

RESULT | Bio Half-Life (days) | | 0.6451

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |

============+============================================+=========+=========

Biotransformation Rate Constant:

kM (Rate Constant): 1.074 /day (10 gram fish)

kM (Rate Constant): 0.6042 /day (100 gram fish)

kM (Rate Constant): 0.3398 /day (1 kg fish)

kM (Rate Constant): 0.1911 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = 2.407 (BCF = 255.1 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 2.407 (BAF = 255.3 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 2.515 (BCF = 327.7 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 2.523 (BAF = 333.2 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 2.544 (BCF = 350 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 2.582 (BAF = 381.9 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = 3.564 (BCF = 3668 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 4.340 (BAF = 2.188e+004 L/kg wet-wt)

Volatilization From Water

=========================

Chemical Name:

Molecular Weight : 254.42 g/mole

Water Solubility : -----

Vapor Pressure : -----

Henry's Law Constant: 4.31E-007 atm-m3/mole (estimated by Bond SAR Method)

RIVER LAKE

--------- ---------

Water Depth (meters): 1 1

Wind Velocity (m/sec): 5 0.5

Current Velocity (m/sec): 1 0.05

HALF-LIFE (hours) : 2168 2.379E+004

HALF-LIFE (days ) : 90.35 991.2

HALF-LIFE (years) : 0.2474 2.714

STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility

======================================================================

(using 10000 hr Bio P,A,S)

PROPERTIES OF:

-------------

Molecular weight (g/mol) 254.42

Aqueous solubility (mg/l) 0

Vapour pressure (Pa) 0

(atm) 0

(mm Hg) 0

Henry 's law constant (Atm-m3/mol) 4.31E-007

Air-water partition coefficient 1.76266E-005

Octanol-water partition coefficient (Kow) 38904.5

Log Kow 4.59

Biomass to water partition coefficient 7781.71

Temperature [deg C] 25

Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h):

-Primary tank 0.00 9396.26 10000.00

-Aeration tank 0.00 9396.26 10000.00

-Settling tank 0.00 9396.26 10000.00

STP Overall Chemical Mass Balance:

---------------------------------

g/h mol/h percent

Influent 1.00E+001 3.9E-002 100.00

Primary sludge 3.66E+000 1.4E-002 36.58

Waste sludge 2.35E+000 9.2E-003 23.53

Primary volatilization 9.17E-005 3.6E-007 0.00

Settling volatilization 2.29E-004 9.0E-007 0.00

Aeration off gas 5.66E-004 2.2E-006 0.01

Primary biodegradation 1.14E-002 4.5E-005 0.11

Settling biodegradation 3.12E-003 1.2E-005 0.03

Aeration biodegradation 4.11E-002 1.6E-004 0.41

Final water effluent 3.93E+000 1.5E-002 39.33

Total removal 6.07E+000 2.4E-002 60.67

Total biodegradation 5.56E-002 2.2E-004 0.56

Level III Fugacity Model (Full-Output):

=======================================

Chem Name :

Molecular Wt: 254.42

Henry's LC : 4.31e-007 atm-m3/mole (Henrywin program)

Vapor Press : 1.88e-006 mm Hg (Mpbpwin program)

Liquid VP : 1.24e-005 mm Hg (super-cooled)

Melting Pt : 108 deg C (Mpbpwin program)

Log Kow : 4.59 (Kowwin program)

Soil Koc : 143 (KOCWIN MCI method)

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.18 5.66 1000

Water 20 1.44e+003 1000

Soil 79.6 2.88e+003 1000

Sediment 0.186 1.3e+004 0

Fugacity Reaction Advection Reaction Advection

(atm) (kg/hr) (kg/hr) (percent) (percent)

Air 6.65e-012 909 74.3 30.3 2.48

Water 6.99e-012 398 827 13.3 27.6

Soil 8.29e-011 791 0 26.4 0

Sediment 7.33e-012 0.41 0.153 0.0137 0.00512

Persistence Time: 1.38e+003 hr

Reaction Time: 1.97e+003 hr

Advection Time: 4.58e+003 hr

Percent Reacted: 69.9

Percent Advected: 30.1

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

Air: 5.663

Water: 1440

Soil: 2880

Sediment: 1.296e+004

Biowin estimate: 2.213 (months )

Advection Times (hr):

Air: 100

Water: 1000

Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:

Soil Koc: 143 (calc by model)