9-(6,6-Dimethyl-1-cyclohexen-1-yl)nonyl dihydrogen phosphate
CC1(CCCC=C1CCCCCCCCCOP(=O)(O)O)C
InChI=1S/C17H33O4P/c1-17(2)14-10-9-13-16(17)12-8-6-4-3-5-7-11-15-21-22(18,19)20/h13H,3-12,14-15H2,1-2H3,(H2,18,19,20)
UNVGYZLQMKRLDA-UHFFFAOYSA-N
CSID:152197, http://www.chemspider.com/Chemical-Structure.152197.html (accessed 14:02, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.50 (Adapted Stein & Brown method) Melting Pt (deg C): 88.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method) Subcooled liquid VP: 7.35E-010 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01328 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41811 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.896E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -8.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4054 Biowin2 (Non-Linear Model) : 0.0312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2524 (weeks-months) Biowin4 (Primary Survey Model) : 3.2147 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3017 Biowin6 (MITI Non-Linear Model): 0.1161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1431 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.8E-008 Pa (7.35E-010 mm Hg) Log Koa (Koawin est ): 15.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.6 Octanol/air (Koa) model: 332 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.0804 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.018 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.562E+004 Log Koc: 4.409 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 = 3.006 (BCF = 1015) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 1.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.026E+007 hours (4.277E+005 days) Half-Life from Model Lake : 1.12E+008 hours (4.666E+006 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0188 1.32 1000 Water 2.29 900 1000 Soil 30.8 1.8e+003 1000 Sediment 66.9 8.1e+003 0 Persistence Time: 3.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight