alpha-Calacorene

21391-99-1

(S)-1-Isopropyl-4,7-dimethyl-1,2-dihydronaphthalene

(1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene

(1S)-4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene

DTXSID201020798

2,5-DIMETHYLFURAN

625-86-5

Furan, 2,5-dimethyl-

2,5-Dimethylfurane

2,5-dimethyl-furan

MFCD00003250

DR5HL9OJ7Y

2,5-Dimethylfuran-d6

DTXSID7022093

CHEBI:89052

NSC-6220

2,5-Dimethyl furan

CCRIS 3158

121571-93-5

NSC 6220

EINECS 210-914-3

UNII-DR5HL9OJ7Y

2,5-Dimethylfuran; 2-Methyl-5-methylfuran; NSC 6220

AI3-21212

NSC6220

2,5-DIMETYLFURAN

2,5-Dimethylfuran, 99%

WLN: T5OJ B1 E1

DIMETHYLFURAN, 2,5-

DTXCID102093

2,5-Dimethylfuran, >=99%

CHEMBL1416448

FEMA NO. 4106

2,5-DIMETHYLFURAN [MI]

2,5-DIMETHYLFURAN [FHFI]

STR09233

Tox21_202472

AKOS000120051

AM81813

MCULE-2776549830

PS-9347

NCGC00091694-01

NCGC00260021-01

CAS-625-86-5

DB-015920

DB-302475

D0725

NS00022555

EN300-19818

F16580

2,5-Dimethylfuran 100 microg/mL in Acetonitrile

Q209267

2,5-Dimethylfuran 1000 microg/mL in Acetonitrile

Q-100722

F0001-1679

InChI=1/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H

2-BUTYLFURAN

4466-24-4

2-n-Butylfuran

Furan, 2-butyl-

2-butyl furan

2-n-Butyl furan

81JV9ZYK0D

MFCD00047071

2-n-Butylfuran; Furan, 2-butyl-

2-butyl-furan

UNII-81JV9ZYK0D

EINECS 224-732-7

2-Butylfuran, AldrichCPR

2-BUTYLFURAN [FHFI]

SCHEMBL256700

DTXSID8073340

FEMA NO. 4081

CHEBI:89750

NWZIYQNUCXUJJJ-UHFFFAOYSA-

AKOS025396869

PS-4850

SB60946

SY048490

2-Butylfuran 100 microg/mL in Acetonitrile

B2412

CS-0152344

NS00022199

2-Butylfuran 1000 microg/mL in Acetonitrile

D88935

EN300-7396471

Q27161938

InChI=1/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3

2-PENTYLFURAN

3777-69-3

2-Amylfuran

2-n-Pentylfuran

Furan, 2-pentyl-

Furan, pentyl-

PENTYLFURAN

FEMA No. 3317

6I0QAJ1JZQ

DTXSID9047679

CHEBI:89197

64079-01-2

2-Pentylfuran (natural)

2-(N-Pentyl)furan

EINECS 223-234-7

UNII-6I0QAJ1JZQ

BRN 0107854

2-pentylfurane

CCRIS 8807

2-pentyl-furan

2-Pentylfuran; 2-Amylfuran; 2-n-Pentylfuran; Dihydro-5-pentyl-2(hydro)-furan

Furane, 2-pentyl

MFCD00036497

AMYLFURAN

5-17-01-00390 (Beilstein Handbook Reference)

2-Amylfuran; 2-Pentyl furan

2-PENTYLFURAN [FHFI]

Amyl furan (2-Pentyl furan)

SCHEMBL221257

CHEMBL3182720

DTXCID7027679

2-Pentylfuran, >=98%, FG

FEMA 3317

2-Pentylfuran, analytical standard

HY-N7398

Tox21_303542

s9334

AKOS015913798

SB61015

NCGC00257337-01

BS-22948

PD144438

CAS-3777-69-3

DB-003325

CS-0119428

NS00011970

P1209

2-Pentylfuran 100 microg/mL in Acetonitrile

2-Pentylfuran, natural (US), >=97%, FG

H11330

EN300-7399562

A823863

W-106514

Q27161382

Z1255423587

3-METHYLFURAN

930-27-8

Furan, 3-methyl-

3-methylfurane

3-Methylfuran-methyl-D3

MFCD00060134

5R72A0440N

NSC-346905

3-Methylfuran 100 microg/mL in Methanol

NSC 346905

BRN 0104217

4-methylfuran

UNII-5R72A0440N

3-methyl-furan

3-methylfuran (stabilized with hq)

3-Methylfuran, AldrichCPR

5-17-01-00330 (Beilstein Handbook Reference)

DTXSID10239228

CHEBI:172946

BBL103814

GEO-01834

NSC346905

STL557624

>98.0%(GC) (stabilized with HQ)

AKOS005255084

GS-0656

DB-016017

3-Methylfuran (stabilised with Hydroquinone)

M0939

NS00039517

EN300-88698

W18310

A844425

Q21099678

InChI=1/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H

2-METHYLFURAN

534-22-5

Silvan

Methylfuran

Sylvan

2-Methyl furan

5-Methylfuran

Furan, 2-methyl-

alpha-Methylfuran

Furan, methyl-

.alpha.-Methylfuran

Methyl furan

2-METHYL-FURAN

51O3BGW3F2

27137-41-3

DTXSID9025611

CHEBI:88912

NSC-3707

2-Methylfuran-d3

Silvan [Czech]

WLN: T5OJ B1

25301-08-0

CCRIS 2920

NSC 3707

EINECS 208-594-5

UN2301

BRN 0103733

UNII-51O3BGW3F2

2methylfuran

2-methylfurane

AI3-24245

alpha -Methylfuran

EINECS 248-253-8

Methylfuran (DOT)

MFCD00003248

2-Methylfuran, 99%, FG

5-17-01-00322 (Beilstein Handbook Reference)

2-METHYLFURAN [FHFI]

DTXCID405611

CHEMBL1445555

FEMA NO. 4179

NSC3707

NSC5211

2-Methylfuran (ACD/Name 4.0)

2-Methylfuran, analytical standard

AMY11051

NSC-5211

Tox21_200203

STL264121

AKOS000120176

MCULE-3620289319

UN 2301

NCGC00091686-01

NCGC00091686-02

NCGC00257757-01

CAS-534-22-5

DB-015962

M0226

NS00021195

2-Methylfuran 100 microg/mL in Acetonitrile

2-Methylfuran, >=98%, stabilized with BHT

EN300-19054

2-Methylfuran [UN2301] [Flammable liquid]

A829577

Q209438

J-510050

F0001-1386

InChI=1/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H

Z104472456

2-Methylfuran, contains 200-400 BHT as stabilizer, 99%

toluene

methylbenzene

108-88-3

toluol

Phenylmethane

methacide

methylbenzol

Benzene, methyl-

antisal 1a

Toluen

tolu-sol

Methane, phenyl-

Tolueen

Toluolo

phenyl methane

1-Methylbenzene

monomethyl benzene

RCRA waste number U220

Tolueno

methyl-Benzene

Caswell No. 859

p-toluene

NCI-C07272

CP 25

CCRIS 2366

HSDB 131

NSC 406333

UN 1294

4-methylbenzene

Benzene, methyl

EINECS 203-625-9

UNII-3FPU23BG52

EPA Pesticide Chemical Code 080601

NSC-406333

3FPU23BG52

DTXSID7021360

CHEBI:17578

AI3-02261

TOLUENE (RING-D5)

CHEMBL9113

DTXCID501360

EC 203-625-9

Toluene, anhydrous

MFCD00008512

NCGC00090939-02

TOLUENE (IARC)

TOLUENE [IARC]

TOLUENE (MART.)

TOLUENE [MART.]

TOLUENE (USP-RS)

TOLUENE [USP-RS]

Tolueen [Dutch]

Toluen [Czech]

Toluene, analytical standard

Tolueno [Spanish]

Toluolo [Italian]

methyl benzene

para-toluene

Methyl benzol

Toluene, ACS reagent, >=99.5%

Toluene 1000 microg/mL in Methanol

CAS-108-88-3

RAMIPRIL IMPURITY G (EP IMPURITY)

RAMIPRIL IMPURITY G [EP IMPURITY]

PHME

UN1294

RCRA waste no. U220

methylbenzenes

Dracyl

phenyl-methane

toluene solvent

2-methylbenzene

toluene-

Methylbenzene; Toluene; Ramipril Imp. G (EP); Ramipril Impurity G

MePh

2-methyl benzene

4-methyl-benzene

Toluene ACS Grade

Toluene HPLC grade

Methylbenzene, 9CI

Toluene (Technical)

Toluene, for HPLC

PhCH3

Toluene, ACS reagent

Toluene, HPLC Grade

4i7k

TOLUENE [HSDB]

TOLUENE [INCI]

Toluene, 99.5%

TOLUENE [MI]

CP 25 (SOLVENT)

Toluene, Environmental Grade

Toluene, Semiconductor Grade

Toluene, LR, >=99%

C6H5CH3

TOLUENE [GREEN BOOK]

WLN: 1R

BIDD:ER0288

Toluene, anhydrous, 99.8%

Toluene, ASTM, 99.5%

Toluene, p.a., 99.5%

GTPL5481

Toluene, AR, >=99.5%

Toluene, for HPLC, 99.9%

Toluene, LR, rectified, 99%

CHEBI:38975

DTXSID00184990

DTXSID50175878

Toluene, HPLC grade, 99.8%

Toluene, Spectrophotometric Grade

Toluene 10 microg/mL in Methanol

Toluene, LR, sulfur free, 99%

Toluene, AR, rectified, 99.5%

Toluene, technical grade, 95.0%

BCP16202

Toluene, for HPLC, >=99.8%

Toluene, for HPLC, >=99.9%

Toluene, histology grade, practical

Toluene, PRA grade, >=99.8%

Toluene 100 microg/mL in Methanol

Tox21_111042

Tox21_201224

BDBM50008558

NSC406333

Toluene, purification grade, 99.8%

AKOS015840411

DB11558

MCULE-4817136027

Toluene, anhydrous, (water < 50ppm)

Toluene, puriss., >=99.5% (GC)

Toluene, SAJ first grade, >=99.0%

NCGC00090939-01

NCGC00090939-03

NCGC00258776-01

Toluene [UN1294] [Flammable liquid]

Toluene, JIS special grade, >=99.5%

Toluene, Laboratory Reagent, >=99.3%

Toluene, for HPLC, >=99.7% (GC)

Toluene, UV HPLC spectroscopic, 99.5%

Toluene, anhydrous, ZerO2(TM), 99.8%

DB-309420

NS00008096

T0260

Toluene, suitable for determination of dioxins

C01455

Q15779

Toluene, suitable for scintillation, >=99.7%

Toluene liquid density, NIST(R) SRM(R) 211d

A801937

SR-01000944565

Toluene, ACS spectrophotometric grade, >=99.5%

SR-01000944565-1

Toluene, p.a., ACS reagent, reag. ISO, 99.5%

InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H

D5191 Vapor Pressure - 7.1kPa (1.03 psi), 10 x 10 mL

Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%

Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC)

Toluene, Pharmaceutical Secondary Standard; Certified Reference Material

Residual Solvent - Toluene, Pharmaceutical Secondary Standard; Certified Reference Material

Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC)

25013-04-1

The Henry's Law constant for toluene is 6.64X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that toluene is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.9 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3.8 days(SRC). Toluene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Toluene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 28.4 mm Hg(3). The air-water interface equilibrium partitioning coefficient for toluene, at a concentration of 0.47 mg/L, has been reported to be 0.223, 0.226, 0.273, and 0.336 at 26.9, 31.9, 36.9, and 41.9 deg C, respectively(4). A first-order volatilization rate calculated for toluene from water using an inverse reactive simulation was reported as 6.62X10-6/sec(5). The volatilization half-life of toluene from a water column of one meter depth was estimated to be 5.18 hours(6). Toluene was reported to have a disappearance half-life of <2 days due to volatilization in two different soil types, a Captina silt loam and a McLaurin sandy loam(7).
Literature: (1) Mackay D et al; Environ Sci Technol 13: 333-6 (1979) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (4) Cheng W-H et al; Atmos Environ 37: 4807-4815 (2003) (5) Keefe SH et al; Environ Sci Technol 38: 2209-2216 (2004) (6) Mackay D, Leinonen PJ; Environ Sci Technol 9: 1178-80 (1975) (7) Anderson TA et al; J Environ Qual 20:420-4 (1991)

The Koc of toluene was reported as 178 in a sandy soil(1) and as 37 (Wendover silty loam), 160 (Grimsby silt loam), 160 (Vaudreil sandy loam) and 46 (sandy soil)(2). The Koc of toluene in lake sediment was measured as 166(3). According to a classification scheme(4), these measured Koc values suggest that toluene is expected to have high to moderate mobility in soil.
Literature: (1) Wilson JT et al; J Environ Qual 10: 501-6 (1981) (2) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (3) Kan AT et al; Environ Sci Technol 32: 892-902 (1998) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #In association with clay minerals, toluene's adsorption is inversely proportional to the pH of the soil. Approximately 40-70% of toluene applied to the surface of sandy soils is volatilized.
Literature: IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: http://monographs.iarc.fr/ENG/Classification/index.php, p. V47: 90 (1989)

octane

n-octane

111-65-9

Oktan

Oktanen

Ottani

n-Oktan

Oktanen [Dutch]

Oktan [Polish]

Ottani [Italian]

HSDB 108

UNII-X1RV0B2FJV

X1RV0B2FJV

NSC 9822

EINECS 203-892-1

DTXSID0026882

CHEBI:17590

AI3-28789

NSC-9822

MFCD00009556

DTXCID406882

CH3-[CH2]6-CH3

EC 203-892-1

Heptane, methyl-

Octane, all isomers

CH3-(CH2)6-CH3

octano

Normal octane

normal-Octane

octan

Octanes

Octil

MG8

OTTANE

OCTANE [INCI]

N-OCTANE [HSDB]

OCTANE [MI]

bmse000480

Octane, analytical standard

WLN: 8H

Octane, anhydrous, >=99%

Octane, reagent grade, 98%

n-C8H18

Octane, p.a., 99.0%

CHEMBL134886

NSC9822

Octane; NSC 9822; n-Octane

Tox21_202452

c0044

LMFA11000002

AKOS015904009

MCULE-3248084959

NCGC00249228-01

NCGC00260001-01

CAS-111-65-9

LS-13532

NS00006444

O0022

O0118

O0151

Octane, puriss. p.a., >=99.0% (GC)

C01387

Q150681

J-002613

F0001-0244

EEE64B73-0375-4303-AFD5-0795361807FF

InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H

Octane, electronic grade, >=99.999% metals basis, >=99% (CP)

31372-91-5

9065-92-3

The Henry's Law constant for n-octane is estimated as 3.2 atm-cu m/mole(SRC) derived from its vapor pressure, 14.1 mm Hg(1), and water solubility, 0.66 mg/L(2). This Henry's Law constant indicates that n-octane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.2 days(SRC). Volatilization from water surfaces may be attenuated by adsorption to suspended solids and sediment in the water column(SRC). The estimated volatilization half-life from a model pond is 11 months if adsorption is considered(4). However, in a study using a jet fuel mixture and sterile freshwater controls from the Escambia River (Florida), a 99% loss of n-octane was attributed to evaporation at 25 deg C(5). n-Octane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The disappearance of n-octane was rapid in soil/water mixture (concentration of soil, 25 g/150 mL)(6); an initial concentration of 0.177 ug/mL n-octane disappeared completely in 5 days using a sterile sandy loam soil with an organic matter content of 5.1%(6). The potential for volatilization of n-octane from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Houston, TX: Gulf Pub Co. 3: 78 (1994) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 536 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987) (5) Spain JC et al; Degrad of Jet Fuel Hydrocarbons by Aquatic Microbial Communities. Tyndall AFB, FL: Air Force Eng Serv Ctr. AFESC/ESL-TR-83-26 (NTIS AD-A139791/8) p 226 (1983) (6) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993)

The Koc of n-octane is estimated as 3.1X10+4(SRC), using a log Kow of 5.18(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-octane is expected to be immobile in soil. Freundlich absorption coefficients of log 4.04 and log 3.49 were measured in Oberlausitz lignite (11.1% moisture content; 53.5 wt% carbon content; 0.6 wt % nitrogen content) and Pahokee peat soil (10.2% moisture content; 46.1 wt% carbon content; 3.3 wt % nitrogen content), respectively(4). Gaseous transport of volatile n-octane in unsaturated porous media was shown to be influenced by air-water interfacial adsorption and water-partitioning(5). Sorption of n-octane from air to snow was measured, resulting in a sorption coefficient of log -4.41 cu m/sq m at -6.8 deg C(6).
Literature: (1) Miller MM et al; Environ Sci Technol 19:522-9 (1985) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Oct 30, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Endo S et al; Environ Sci Technol 42): 5897-5903 (2008) (5) Kim H et al; Environ Sci Technol 35: 4457-62 (2001) (6) Roth CM et al; Environ Sci Technol 38: 4078-84 (2004)

4,6-Dimethyldodecane

61141-72-8

Dodecane, 4,6-dimethyl-

4,6-Dimethyl dodecane

4,6-Dimethyldodecane #

CHEBI:84249

DTXSID70873324

FNUQJWPIADDMRS-UHFFFAOYSA-N

LMFA11000691

Q27157617

2,2,4-Trimethylpentane

Isooctane

540-84-1

Pentane, 2,2,4-trimethyl-

Isobutyltrimethylmethane

ISO-OCTANE

2,4,4-Trimethylpentane

i-octane

(CH3)2CHCH2C(CH3)3

Isooctane Blank

QAB8F5669O

DTXSID7024370

CHEBI:62805

NSC-39117

MFCD00008943

2,2,4-trimethyl-pentane

HSDB 5682

EINECS 208-759-1

NSC 39117

BRN 1696876

UNII-QAB8F5669O

AI3-23976

Isobutyltrimethylethane

ISOOCTANE [MI]

ISOOCTANE [INCI]

Pentane,2,4-trimethyl-

2,2,4-trimethyl pentane

ISO-OCTANE [HSDB]

Trimethyl-2,2,4 pentane

EC 208-759-1

4-01-00-00439 (Beilstein Handbook Reference)

DTXCID104370

CHEMBL1797261

NSC39117

2,2,4-Trimethylpentane, for HPLC

Tox21_201127

STL280330

2,2,4-Trimethylpentane, HPLC Grade

AKOS009159117

MCULE-3330030399

WLN: 1Y1&1X1&1&1

2,2,4-Trimethylpentane, ACS, 99+%

2,2,4-Trimethylpentane, LR, >=99%

NCGC00248930-01

NCGC00258679-01

CAS-540-84-1

2,2,4-Trimethylpentane, ASTM, 99.8%

2,2,4-Trimethylpentane, AR, >=99.5%

2,2,4-Trimethylpentane, JIS special grade

2,2,4-Trimethylpentane, p.a., 99.5%

DB-052475

2,2,4-Trimethylpentane, analytical standard

2,2,4-Trimethylpentane, anhydrous, 99.8%

2,2,4-Trimethylpentane, Environmental Grade

I0276

NS00001389

T0481

T0715

2,2,4-Trimethylpentane, for HPLC, >=99%

2,2,4-Trimethylpentane, Pesticide, 99.5%

2,2,4-Trimethylpentane, ACS reagent, 99.5%

2,2,4-Trimethylpentane, for HPLC, >=99.8%

2,2,4-Trimethylpentane, ACS reagent, >=99.0%

2,2,4-Trimethylpentane, HPLC grade, >=99.7%

2,2,4-Trimethylpentane, ReagentPlus(R), >=99%

Q209130

W-109087

2,2,4-Trimethylpentane, puriss. p.a., ACS reagent

2,2,4-Trimethylpentane, SAJ first grade, >=98.0%

2,2,4-Trimethylpentane, UV HPLC spectroscopic, 99.5%

2,2,4-Trimethylpentane, puriss. p.a., >=99.5% (GC)

Density Standard 692 kg/m3, H&D Fitzgerald Ltd. Quality

2,2,4-Trimethylpentane, ACS spectrophotometric grade, >=99%

InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H

2,2,4-Trimethylpentane, >=99.5%, suitable for absorption spectrum analysis

2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC)

2,2,4-Trimethylpentane (Isooctane), Pharmaceutical Secondary Standard; Certified Reference Material

85404-20-2

Based on water and vapor phase mass transfer coefficients, the volatilization half-life of iso-octane at 25 deg C from a still body of water at a depth of 1 m was estimated to be 5.6 hrs(1). Using more realistic winding blowing conditions, the evaporation half-life of the compound from a model river 1 meter deep, flowing at 1 m/sec with a wind speed of 3 m/sec was estimated to be 3.1 hrs(2). However, neither estimation method considers the effect of adsorption on the rate of volatility. Using EXAMS model which considers various input parameters including the effect of adsorption, the volatilization half-life of iso-octane from a model pond has been estimated to be 15 days(3,SRC).
Literature: (1) Mackay D, Leinonen PJ; Environ Sci Technol 9: 1178-80 (1975) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill pp. 15-25 (1982) (3) USEPA; EXAMS II Computer Simulation, Athens, GA (1987)

The adsorption of several hydrocarbons including iso-octane in five types of soil was studied by measuring the retention volumes(1). Hydrocarbon retention by dry soils increased with molecular weight and unsaturation and decreased with branching. The retention volume of iso-octane was found to be high, but the authors did not provide any Koc values. The log Koc for iso-octane in soil has been estimated to be 3.43 from the water solubility of the compound(4) and a regression equation(2). The average log Koc for this compound in sediments from a salt marsh, a pond and a river was 4.35. Therefore, iso-octane is expected to generally remain strongly adsorbed to soil and sediments(5,SRC).
Literature: (1) Bohn HL et al; J Environ Qual 9: 563-5 (1980) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill p. 4-9 (1982) (3) MacIntyre WG et al; Hydrocarbon Fuel Chemistry Virginia Inst of Marine Science, Gloucester Point, VA. NTIS AD-A117928, Springfield, VA p. 53 (1982) (4) Yalkowsky SH; Arizona Database of Aqueous Solubility, College of Pharmacy, Univ of Arizona, Tuscon, AZ (1989) (5) Swann RL et al; Res Rev 85: 17-28 (1983)

2,2,4,6,6-PENTAMETHYLHEPTANE

13475-82-6

Heptane, 2,2,4,6,6-pentamethyl-

A8289P68Y2

2,2,4,6,6-Pentamethylheptane 100 microg/mL in Acetonitrile

UNII-A8289P68Y2

2,2,4,6,6-pentamethyl-heptane

Permethyl 99A

PMH cpd

EINECS 236-757-0

C12 ISOPARAFFIN

ISODODECANE [INCI]

EC 236-757-0

DTXSID0042034

CHEBI:77509

VKPSKYDESGTTFR-UHFFFAOYSA-

MFCD00026334

AKOS024256485

LS-14162

NS00003896

P0047

GRANRESIN MQI-T50 COMPONENT ISODODECANE

J-018544

Q27147086

InChI=1/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3

2-Methyl-1-nitropropane

625-74-1

Propane, 2-methyl-1-nitro-

1-Nitro-2-methylpropane

2-methyl-1-nitro-propane

Nitroisobutan

1-Nitroisobutane

NSC3660

2-Methyl-3-nitropropane

(CH3)2CHCH2NO2

SCHEMBL1170344

DTXSID90211547

NSC 3660

NSC-3660

MFCD00094894

AKOS006238345

DB-312262

CS-0252339

EN300-59863

F83235

InChI=1/C4H9NO2/c1-4(2)3-5(6)7/h4H,3H2,1-2H

acetoin

3-hydroxy-2-butanone

513-86-0

3-hydroxybutan-2-one

acetylmethylcarbinol

Dimethylketol

Acetyl methyl carbinol

2-Butanone, 3-hydroxy-

2,3-Butanolone

2-Hydroxy-3-butanone

1-Hydroxyethyl methyl ketone

Methanol, acetylmethyl-

Acetoin (natural)

gamma-Hydroxy-beta-oxobutane

3-hydroxyl-2-butanone

FEMA No. 2008

CCRIS 2918

HSDB 974

.gamma.-Hydroxy-.beta.-oxobutane

DL-Acetoin

NSC 7609

2-Acetoin

2-Butanol-3-one

AI3-03314

(+/-)-Acetoin

2-hydroxy-3-oxobutane

BG4D34CO2H

51555-24-9

DTXSID0024399

(+/-)-3-Hydroxybutan-2-one

NSC-7609

MFCD00004521

Acethoin

Butan-2-ol-3-one

EINECS 208-174-1

UN2621

UNII-BG4D34CO2H

1-Hydroxethyl methyl ketone

acetoine

BRN 0385636

acetylmethyl-

beta-oxobutane

2-Butanone, 3-hydroxy-, (R)-

b-oxobutane

Acetoin dimer

3-Oxo-2-butanol

ACETOIN MONOMER

DI-METHYLKETOL

Methanol, acetylmethyl

3-hydroxy-2-oxobutane

2-butanone, 3-hydroxy

3-hydroxy-butan-2-one

ACETOIN (DIMER)

Acetoin (~90%)

ACETOIN [FHFI]

ACETOIN [HSDB]

3-hydroxy-butane-2-one

ACETOIN [MI]

ACETOIN (MONOMER)

Acetoin, analytical standard

Butan-2-one, 3-hydroxy-

Acetoin, >=96%, natural

2-01-00-00870 (Beilstein Handbook Reference)

BUTAN-2-0L-3-ONE

DTXCID304399

ACETOIN (DIMER) [FCC]

CHEMBL3561873

CHEBI:15688

ACETOIN (MONOMER) [FCC]

NSC7609

Acetoin, natural, >=95%, FG

ACETOIN(MAY INCLUDE DIMER)

Acetoin, >=96%, FCC, FG

(S)-3-HYDROXY-2-BUTANONE

NSC89727

Tox21_302518

LMFA12000020

NSC-89727

AKOS000121293

AKOS017278202

MCULE-5374414264

UN 2621

2-Butanone, 3-hydroxy- (8CI,9CI)

Acetoin, May exist as crystalline dimer

Acetoin (may exist as crystalline dimer)

NCGC00256914-01

2-Butanone, 3-hydroxy-, (.+/-.)-

CAS-513-86-0

PD124062

3-Hydroxybutan-2-one (may include dimer)

DB-003392

H0225

NS00011932

EN300-21639

C00466

D93492

Q223083

Q-200581

Acetyl methyl carbinol [UN2621] [Flammable liquid]

2,3,5,6- TETRAMETHYL-1,4-DIOXANE-2,5-DIOL

F0001-1338

The Henry's Law constant for acetoin is estimated as 1.0X0-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that acetoin is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 28 days(SRC). Acetoin's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetoin is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)

The Koc of acetoin is estimated as 2(SRC), using a water solubility of 1.0X10+6 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that aetoin is expected to have very high mobility in soil.
Literature: (1) Yalkowsky SH, Dannenfelser RM; The AQUASOL DATABASE of Aqueous Solubility. Ver 5. Tucson, AZ: Univ AZ, College of Pharmacy (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)