Octanoic acid
CCCCCCCC(=O)O CopyCopied
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) CopyCopied
WWZKQHOCKIZLMA-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
Octanoic acid [INN] [USAN] [ACD/IUPAC Name]
1-octanoic acid
230-784-1 [EINECS]
271-676-4 [EINECS]
68603-84-9 [RN]
7319-86-0 [RN]
Acide octanoique [French]
Acide octanoïque [French]
Acido octanoico [Spanish]
Acidum octanocium [Latin]
Caprylic acid [Wiki]
Kortacid 0899
LUNAC 8-95
Lunac 8-98
n-caprylic acid
Neo-Fat 8S
n-Octanoic Acid
Octansäure [German]
Prifac 2901
1-Heptanecarboxylate
124-07-2 [RN]
1747180 [Beilstein]
1-Heptanecarboxylic acid
2/7/124
204-677-5 [EINECS]
4-02-00-00982 (Beilstein Handbook Reference) [Beilstein]
Acide octanoique
Acido octanoico
Acidum octanocium
C8:0
Caprylic acid; Octylic acid
Caprylsaeure
Enantic acid
Hexacid 898
Kaprylsaeure
Kyselina kaprylova [Czech]
neo-fat 8
n-octic acid
n-Octoic acid
n-octylic acid
Nuocure 28
OCA
OCTANOICACID
Octansaeure
Octic acid
octoic acid
Octylic acid
辛酸 [Chinese]
Emery 657 [DBID]
NAA 82 [DBID]
21639_FLUKA [DBID]
21650_FLUKA [DBID]
27633_RIEDEL [DBID]
AI3-04162 [DBID]
AIDS006110 [DBID]
AIDS-006110 [DBID]
bmse000502 [DBID]
BRN 1747180 [DBID]
C06423 [DBID]
C2875_SIGMA [DBID]
CCRIS 4689 [DBID]
CHEBI:28837 [DBID]
CPD-195 [DBID]
FEMA No. 2799 [DBID]
HSDB 821 [DBID]
LMFA01010008 [DBID]
LS-691 [DBID]
MFCD00004429 [DBID]
NCGC00090957-01 [DBID]
NCGC00090957-02 [DBID]
NCIOpen2_002902 [DBID]
NCIOpen2_009358 [DBID]
NSC 5024 [DBID]
NSC122830 [DBID]
NSC22312 [DBID]
NSC5024 [DBID]
NSC63869 [DBID]
NSC65521 [DBID]
NSC7718 [DBID]
O3907_ALDRICH [DBID]
W279900_ALDRICH [DBID]
W279927_ALDRICH [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.03 Log Kow (Exper. database match) = 3.05 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 245.06 (Adapted Stein & Brown method) Melting Pt (deg C): 48.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0488 (Mean VP of Antoine & Grain methods) MP (exp database): 16.3 deg C BP (exp database): 239 deg C VP (exp database): 3.71E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 495.9 log Kow used: 3.05 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 789 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1110.8 mg/L Wat Sol (Exper. database match) = 789.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-006 atm-m3/mole Group Method: 2.34E-006 atm-m3/mole Exper Database: 8.92E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.867E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (exp database) Log Kaw used: -4.438 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8600 Biowin2 (Non-Linear Model) : 0.9692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5434 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2943 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7612 Biowin6 (MITI Non-Linear Model): 0.8903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7815 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): 0.495 Pa (0.00371 mm Hg) Log Koa (Koawin est ): 7.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06E-006 Octanol/air (Koa) model: 7.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000219 Mackay model : 0.000485 Octanol/air (Koa) model: 0.000604 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.3499 E-12 cm3/molecule-sec Half-Life = 1.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.372 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000352 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.62 Log Koc: 1.409 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.05 (expkow database) Volatilization from Water: Henry LC: 8.92E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 789.5 hours (32.89 days) Half-Life from Model Lake : 8713 hours (363 days) Removal In Wastewater Treatment: Total removal: 6.18 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.08 30.7 1000 Water 26.3 208 1000 Soil 70.2 416 1000 Sediment 0.361 1.87e+003 0 Persistence Time: 302 hr
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