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- 1 of 1 defined stereocentres
- Non-standard isotope
(2R)-2-(2-~2~H)Octanol
[2H][C@](O)(CCCCCC)C
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1/i8D
SJWFXCIHNDVPSH-ZOYPIFFKSA-N
CSID:8829608, http://www.chemspider.com/Chemical-Structure.8829608.html (accessed 21:09, Jun 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.73 Log Kow (Exper. database match) = 2.90 Exper. Ref: Funasaki,N et al. (1986) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 181.87 (Adapted Stein & Brown method) Melting Pt (deg C): -27.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.242 (Mean VP of Antoine & Grain methods) MP (exp database): -31.6 deg C BP (exp database): 180 deg C VP (exp database): 2.42E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 990.9 log Kow used: 2.90 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1120 mg/L (25 deg C) Exper. Ref: AMIDON,GL ET AL (1974) Water Sol (Exper. database match) = 1200 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 1280 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1285.3 mg/L Wat Sol (Exper. database match) = 1120.00 Exper. Ref: AMIDON,GL ET AL (1974) Wat Sol (Exper. database match) = 1200.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 1280.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-005 atm-m3/mole Group Method: 6.43E-005 atm-m3/mole Exper Database: 1.23E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.185E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (exp database) Log Kaw used: -2.299 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9527 Biowin2 (Non-Linear Model) : 0.9840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3697 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0584 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6831 Biowin6 (MITI Non-Linear Model): 0.8649 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4561 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): 32.3 Pa (0.242 mm Hg) Log Koa (Koawin est ): 5.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3E-008 Octanol/air (Koa) model: 3.88E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.36E-006 Mackay model : 7.44E-006 Octanol/air (Koa) model: 3.11E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6273 E-12 cm3/molecule-sec Half-Life = 0.684 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.213 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.4E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.7 Log Koc: 1.375 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 = 1.533 (BCF = 34.12) log Kow used: 2.90 (expkow database) Volatilization from Water: Henry LC: 0.000123 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.597 hours Half-Life from Model Lake : 167.7 hours (6.985 days) Removal In Wastewater Treatment: Total removal: 10.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.64 percent Total to Air: 5.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.9 16.4 1000 Water 25.1 208 1000 Soil 71.8 416 1000 Sediment 0.27 1.87e+003 0 Persistence Time: 264 hr
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