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referrals Spectroscopy experimental Physico-chemical nature suspect Physico-chemical nature assorted Gas chromatography
Density: 1.0±0.1 g/cm3
Boiling Point: 178.7±0.0 °C in ~ 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy the Vaporization: 41.5±3.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index the Refraction: 1.567
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 1
#H shortcut donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0

ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.84
ACD/KOC (pH 5.5): 178.83
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.84
ACD/KOC (pH 7.4): 178.83
Polar surface ar Area: 17 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 101.1±3.0 cm3

Predicted data is generated using the US environmental Protection Agency’s EPISuite™

log in Octanol-Water Partition Coef (SRC): log Kow (KOWWIN v1.67 estimate) = 1.71 log in Kow (Exper. Database match) = 1.48 Exper. Ref: Hansch,C et al. (1995) cook Pt, melting Pt, Vapor press Estimations (MPBPWIN v1.42): boil Pt (deg C): 181.22 (Adapted Stein & Brown method) melt Pt (deg C): -21.97 (Mean or weighted MP) VP(mm Hg,25 deg C): 1.01 (Mean VP that Antoine & grain methods) MP (exp database): -26 deg C BP (exp database): 179 deg C VP (exp database): 1.27E+00 mm Hg at 25 deg C Water Solubility calculation from log Kow (WSKOW v1.41): Water Solubility in ~ 25 deg C (mg/L): 6100 log in Kow used: 1.48 (expkow database) no-melting pt equation supplied Water solar (Exper. Database match) = 6570 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol calculation from Fragments: Wat sol (v1.01 est) = 5128.6 mg/L Wat sol (Exper. Database match) = 6570.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR course Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law consistent (25 deg C) : Bond method : 1.34E-005 atm-m3/mole team Method: 2.81E-005 atm-m3/mole Exper Database: 2.67E-05 atm-m3/mole Henrys LC : 2.312E-005 atm-m3/mole log Octanol-Air Partition Coefficient (25 deg C) : log in Kow used: 1.48 (exp database) log in Kaw used: -2.962 (exp database) log in Koa (KOAWIN v1.10 estimate): 4.442 log Koa (experimental database): none Probability of rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1097 Biowin2 (Non-Linear Model) : 1.0000 professional Survey Biodegradation Results: Biowin3 (Ultimate inspection Model): 3.0090 (weeks ) Biowin4 (Primary inspection Model) : 3.8962 (days ) MITI Biodegradation Probability: Biowin5 (MITI straight Model) : 0.8489 Biowin6 (MITI Non-Linear Model): 0.9430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic direct Model): 0.6997 ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01): structure incompatible with present estimation method! Sorption come aerosols (25 Dec C): Vapor press (liquid/subcooled): 169 Pa (1.27 mm Hg) log in Koa (Koawin est ): 4.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-008 Octanol/air (Koa) model: 6.79E-009 portion sorbed to airborne particulates (phi): Junge-Pankow design : 6.4E-007 Mackay design : 1.42E-006 Octanol/air (Koa) model: 5.43E-007 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: all at once OH Rate constant = 17.8670 E-12 cm3/molecule-sec Half-Life = 0.599 work (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.184 Hrs Ozone Reaction: No Ozone Reaction Estimation fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay) Note: the sorbed portion may be resistant come atmospheric oxidation soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.67 log Koc: 1.514 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : rate constants can NOT be estimated for this structure! Bioaccumulation estimates from log in Kow (BCFWIN v2.17): log BCF native regression-based method = 0.440 (BCF = 2.752) log in Kow used: 1.48 (expkow database) Volatilization from Water: Henry LC: 2.67E-005 atm-m3/mole (Henry experimental database) Half-Life from design River: 23.64 hours Half-Life from model Lake : 344.3 hrs (14.35 days) removed In Wastewater Treatment: full removal: 3.39 percent complete biodegradation: 0.09 percent total sludge adsorption: 1.85 percent complete to Air: 1.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: mass Amount Half-Life Emissions (percent) (hr) (kg/hr) waiting 2.67 19.9 1000 Water 38.5 360 1000 floor 58.7 720 1000 Sediment 0.0906 3.24e+003 0 Persistence Time: 346 hr

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