2-Phenyl-2-propanol

2-Phenylpropan-2-ol

617-94-7

Dimethylphenylcarbinol

1-Hydroxycumene

Dimethylphenylmethanol

2-PHENYLISOPROPANOL

alpha-Cumyl alcohol

alpha,alpha-Dimethylbenzyl alcohol

Phenyldimethylcarbinol

2-Propanol, 2-phenyl-

2-phenyl-propan-2-ol

Dimethyl phenyl carbinol

alpha,alpha-Dimethylbenzenemethanol

a,a-dimethylbenzyl alcohol

NSC 1261

Benzyl alcohol, alpha,alpha-dimethyl-

Benzenemethanol, alpha,alpha-dimethyl-

NSC 212537

.alpha.-Cumyl alcohol

Benzenemethanol, .alpha.,.alpha.-dimethyl-

MFCD00004456

.alpha.,.alpha.-Dimethylbenzyl alcohol

Benzyl alcohol, .alpha.,.alpha.-dimethyl-

JE030BGE05

DTXSID3027247

NSC-1261

NSC-212537

Benzyl alcohol,.alpha.-dimethyl-

Benzenemethanol,.alpha.-dimethyl-

2-phenylpropanol-2

HSDB 5718

EINECS 210-539-5

BRN 1905012

UNII-JE030BGE05

AI3-05532

dimethylphenyl carbinol

2-Phenylisopropyl alcohol

1-Methyl-1-phenylethanol

2-Hydroxy-2-phenylpropane

EC 210-539-5

4-06-00-03219 (Beilstein Handbook Reference)

SCHEMBL164244

2-Phenyl-2-propanol, 97%

DTXCID107247

CHEMBL3185495

alpha,alpha-dimethylbenzyl aldohol

NSC1261

(1-hydroxy-1-methylethyl)benzene

CHEBI:131607

2-PHENYLISOPROPANOL [HSDB]

AMY25731

STR08958

Tox21_200449

NSC212537

AKOS009158102

CS-W016526

HY-W015810

MCULE-1685813708

PB47644

PS-4036

.alpha.,.alpha.-Dimethylbenzenemethanol

NCGC00248623-01

NCGC00258003-01

CAS-617-94-7

SY021550

NS00010783

P0213

BENZENEMETHANOL, ALPHA, ALPHA, DIMETHYL

EN300-120905

P15346

A868634

W-105093

Q15726116

InChI=1/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H

The Henry's Law constant for 2-phenylisopropanol is estimated as 3.8X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 2-phenylisopropanol will be essentially nonvolatile from water surfaces(2,SRC). 2-Phenylisopropanol's vapor pressure, 0.047 mm Hg(3,SRC) indicates that volatilization from dry soil surfaces may occur. However, 2-phenylisopropanol's Henry's Law constant(1,SRC) indicates that volatilization from moist soil may not occur(SRC).
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)

INSOL IN WATER; SOL IN ETHANOL, ETHER, BENZENE
Literature: Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 75th ed. Boca Raton, Fl: CRC Press Inc., 1994-1995., p. 3-52

Using a structure estimation method based on molecular connectivity indexes(1), the Koc for 2-phenylisopropanol can be estimated to be about 36(SRC). The Koc of 2-phenylisopropanol can also be estimated to be approximately 274(SRC), using an estimated log Kow of 1.95(2,SRC) and a regression-derived equation(3,SRC). According to a recommended classification scheme(4), these estimated Koc values suggest that 2-phenylisopropanol has very high to medium mobility in soil(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Meylan WM, Howard PH; J Pharm Sci 84: 83-92 (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (4) Swann RL et al; Res Rev 85: 23 (1983)

MESITYL OXIDE

141-79-7

4-Methylpent-3-en-2-one

4-Methyl-3-penten-2-one

3-Penten-2-one, 4-methyl-

Methyl isobutenyl ketone

Isopropylideneacetone

Isobutenyl methyl ketone

Mesityloxid

Mesityloxyde

Ossido di mesitile

3-Isohexen-2-one

Isopropylidene acetone

Oxyde de mesityle

Acetone, isopropylidene-

Methyl 2-methyl-1-propenyl ketone

Methyl 2,2-dimethylvinyl ketone

2-Methyl-4-oxo-2-pentene

2-Methyl-2-pentenone-4

2,2-Dimethylvinyl methyl ketone

4-Metil-3-penten-2-one

4-Methyl-3-pentene-2-one

4-Methyl-3-penten-2-on

2-Methyl-2-penten-4-one

FEMA No. 3368

NSC 38717

4-Methyl-3-penten-2-one, 9CI

4-methyl-pent-3-en-2-one

DTXSID1029170

CHEBI:89993

(CH3)2C=CHC(=O)CH3

NSC-38717

77LAC84669

DTXCID209170

Mesityloxid [German]

Mesityloxyde [Dutch]

Caswell No. 547

FEMA Number 3368

Oxyde de mesityle [French]

CAS-141-79-7

Ossido di mesitile [Italian]

HSDB 1195

EINECS 205-502-5

4-Metil-3-penten-2-one [Italian]

UN1229

EPA Pesticide Chemical Code 052401

BRN 1361550

4-Methyl-3-penten-2-on [Dutch, German]

AI3-07702

UNII-77LAC84669

Mesityloxid(german)

MFCD00008900

Isopropylidene-Acetone

Mesityl oxide [UN1229] [Flammable liquid]

EC 205-502-5

2-methylpent-2-en-4-one

MESITYL OXIDE [MI]

1-Methylpent-2-en-4-one

MESITYL OXIDE [HSDB]

CHEMBL3185916

FEMA 3368

WLN: 1Y1 & U1V1

4-Methyl-3-penten-2-one, 90%

AMY23356

NSC38717

Tox21_202080

Tox21_303606

LMFA12000030

STL146350

Mesityl oxide, technical grade, 90%

AKOS000118892

MCULE-4922478422

UN 1229

NCGC00249161-01

NCGC00257514-01

NCGC00259629-01

4-Methyl-3-penten-2-one (mesityl oxide)

4-Methyl-3-penten-2-on(DUTCH, GERMAN)

4-METHYL-3-PENTENE-2-ONE [FHFI]

M0069

M1340

NS00006985

TEICOPLANIN IMPURITY A [EP IMPURITY]

3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE

EN300-21333

Mesityl oxide [UN1229] [Flammable liquid]

3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE

A807813

CILASTATIN SODIUM IMPURITY D [EP IMPURITY]

Q425668

Q-201356

4-Methyl-3-penten-2-one, analytical reference material

Mesityl oxide, 90%, remainder 4-methyl-4-penten-2-one

InChI=1/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H

Mesityl oxide, European Pharmacopoeia (EP) Reference Standard

4-Methylpent-3-en-2-one; Mesityl oxide; Cilastatin Sodium Imp. D (EP)

Mesityl Oxide, Pharmaceutical Secondary Standard; Certified Reference Material

Mesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98%

The Henry's Law constant for mesityl oxide is estimated as 3.67X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 8.21 mm Hg(1), and water solubility, 28,900 mg/L(2). This Henry's Law constant indicates that mesityl oxide is expected to volatilize 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 17 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 11 days(SRC). Mesityl oxide's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of mesityl oxide from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner DP; Physical & Thermodynamic Properties of Pure Chemicals Vol. 3 NY: Hemisphere Pub Corp (1989) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 285 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

The Koc of mesityl oxide is estimated as 15(SRC), using a water solubility of 28,900 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that mesityl oxide is expected to have very high mobility in soil.
Literature: (1) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 285 (2003) (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)

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)

1-TRIDECANOL

Tridecanol

112-70-9

Tridecan-1-ol

Tridecyl alcohol

26248-42-0

n-Tridecan-1-ol

n-Tridecanol

n-Tridecyl alcohol

80206-82-2

1-Hydroxytridecane

MFCD00004756

DTXSID2021947

CHEBI:34123

NSC-5252

8I9428H868

DTXCID901947

N-TRIDECYL-D27 ALCOHOL

CAS-112-70-9

CCRIS 8591

HSDB 5574

NSC 5252

EINECS 203-998-8

BRN 1739991

AI3-35264

UNII-8I9428H868

EINECS 279-420-3

1-Tridecanol, 97%

Maybridge1_004320

SCHEMBL20879

1-TRIDECANOL [HSDB]

BIDD:ER0306

CHEMBL24832

WLN: Q13

TRIDECYL ALCOHOL [INCI]

HMS553M10

AMY5938

NSC5252

BBA24842

Tox21_202208

Tox21_300138

LMFA05000171

STL287936

AKOS005267216

CS-W004293

HY-W004293

MCULE-4385103550

NCGC00164019-01

NCGC00164019-02

NCGC00164019-03

NCGC00254162-01

NCGC00259757-01

1-Tridecanol, purum, >=98.0% (GC)

BP-28084

BS-14333

SY049489

NS00007712

T0803

H10847

EN300-1841776

A894533

Q161684

J-002821

J-016351

85AD1334-FDF8-446D-BF63-A7EE6B26FE07

F0001-0261

The Henry's Law constant for 1-tridecanol is estimated as 1.3X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1-tridecanol 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 14 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 8.5 days(SRC).However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is about 16 years when adsorption is considered(3). 1-Tridecanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Tridecanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.36X10-4 mm Hg(4).

The Koc of 1-tridecanol is estimated as 35,000(SRC), using a log Kow of 5.82(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-tridecanol is expected to be immobile in soil.

Isoamyl alcohol

3-Methyl-1-butanol

Isopentyl alcohol

3-Methylbutan-1-ol

123-51-3

Isopentanol

3-Methylbutanol

1-Butanol, 3-methyl-

Isoamylol

Isobutylcarbinol

Iso-amylalkohol

2-Methyl-4-butanol

Isobutyl carbinol

Iso-amyl alcohol

ISOAMYLALCOHOL

Alcool isoamylique

Amylowy alkohol

Isoamyl alkohol

Alcool amilico

Fermentation amyl alcohol

i-Amyl Alcohol

3-Metil-butanolo

isopentan-1-ol

Primary isoamyl alcohol

Isoamyl alcohol (natural)

1-Hydroxy-3-Methylbutane

FEMA No. 2057

FEMA Number 2057

NSC 1029

3-methylbutyl alcohol

MFCD00002934

HSDB 605

Isopentylalkohol

3-Methyl-Butan-1-Ol

Isoamyl alcohol, primary

UNII-DEM9NIT1J4

DEM9NIT1J4

3-methyl-Butanol

EINECS 204-633-5

CCRIS 8806

DTXSID3025469

CHEBI:15837

AI3-15288

Methyl-3-butan-1-ol

NSC-1029

NSC-7905

Butan-1-ol, 3-methyl

Fuseloel

DTXCID705469

Huile de fusel

3-METHYL-BUTAN-(1)-OL

EC 204-633-5

EINECS 229-179-5

Magnesium bis(3-methylbutan-1-olate)

isoamyl-alcohol

WLN: Q2Y1 & 1

Isoamyl alkohol [Czech]

Alcool amilico [Italian]

Amylowy alkohol [Polish]

Iso-amylalkohol [German]

3-METHYL-1-BUTANOL (USP-RS)

3-METHYL-1-BUTANOL [USP-RS]

Alcool isoamylique [French]

3-Metil-butanolo [Italian]

6423-06-9

iso-amylalcohol

isopentylalcohol

3-methylbutanoI

3-methyl butanol

Iso Amyl Alcohol

3-methyl 1-butanol

3-methyl-1 butanol

3-methylbutane-1-ol

Butanol, 3-methyl-

Isoamyl alcohol (primary and secondary)

?3-Methyl-1-butanol

POTATO SPIRIT OIL

3-Methyl-1-butanol, 98%

ISOAMYL ALCOHOL [FCC]

ISOAMYL ALCOHOL [FHFI]

ISOAMYL ALCOHOL [HSDB]

ISOAMYL ALCOHOL [INCI]

ISOPENTYL ALCOHOL [MI]

CHEMBL372396

QSPL 002

Isoamyl alcohol, >=98%, FG

NSC1029

NSC7905

for molecular biology,>99%(GC)

Isoamyl alcohol (3-methyl butanol)

isopentyl alcohol (isoamyl alcohol)

3-Methylbutanol, analytical standard

Tox21_302359

LMFA05000108

STL282718

3-Methyl-1-butanol A.C.S. Reagent

3-Methyl-1-butanol, LR, >=98%

AKOS000118739

DB02296

MCULE-7411270401

3-Methyl-1-butanol, p.a., 99.8%

Isoamyl alcohol, natural, >=98%, FG

3-Methyl-1-butanol, analytical standard

NCGC00255329-01

3-Methyl-1-butanol, anhydrous, >=99%

8013-75-0

CAS-123-51-3

3-Methyl-1-butanol, reagent grade, 98%

3-Methyl-1-butanol, technical grade, 95%

I0289

NS00008204

EN300-19333

3-Methyl-1-butanol, ACS reagent, >=98.5%

3-Methyl-1-butanol, biotech. grade, >=99%

3-Methyl-1-butanol, ReagentPlus(R), >=99%

C07328

3-Methyl-1-butanol, SAJ first grade, >=96.0%

Q223101

3-Methyl-1-butanol, JIS special grade, >=98.0%

F0001-0367

Z104473558

3-Methylbutanol, BioReagent, for molecular biology, >=98.5%

3-Methylbutanol, puriss. p.a., ACS reagent, >=98.5% (GC)

3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC)

InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H

3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard

3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%

The Henry's Law constant for isopentanol is 1.41X10-5 atm-cu m/mol(1). Using this value for the Henry's Law constant, one can estimate that the volatilization half-life of isopentanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 2.55 days(2). Similarly, the half-life of isopentanol in a model lake 1 m deep with a 0.05 m/s current and a 0.5 m/s wind is 21 days(2). In view of isopentanol's relatively high vapor pressure, 2.37 mm Hg at 25 deg C(3) and moderate Henry's Law constant and low adsorptivity to soil, isopentanol would be expected to volatilize from dry and moist soil(SRC).
Literature: (1) Butler JAV et al; J Chem Soc 1935: 280-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 15 (1982) (3) Riddick JA et al; Organic Solvents 4th ed; pp. 221-2 NY: Wiley (1986)

The Koc for isopentanol estimated from its water solubility, 26.7 mg/L(1), using recommended regression equations are 720(2) and 679(4). However, the chemicals used in developing these equations were mainly pesticides and their structures are not similar to isopentanol. The Koc for isopentanol estimated from molecular structure is 4(3). This should be a reasonable estimate for the Koc because it is close to the experimental value for the structurally similar chemical, 1-pentanol, 1.6(6). According to a suggested classification scheme(5), the estimated Kocs based on molecular structure suggests that isopentanol is very highly mobile in soil(SRC).
Literature: (1) Riddick JA et al; Organic Solvents 4th ed; pp. 211-2 NY: Wiley (1986) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 4 (1982) (3) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (4) Wauchope RD et al; Rev Environ Contam Toxicol 123: 1-155 (1991) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) Gerstl Z, Helling CS; J Environ Sci Health B22: 55-69 (1987)