S,S-Di-sec-butyl O-ethyl phosphorodithioate
CCC(C)SP(=O)(OCC)SC(C)CC
InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3
KXRPCFINVWWFHQ-UHFFFAOYSA-N
CSID:82850, http://www.chemspider.com/Chemical-Structure.82850.html (accessed 23:54, Apr 18, 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) = 3.98 Log Kow (Exper. database match) = 3.90 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.75 (Adapted Stein & Brown method) Melting Pt (deg C): 33.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000337 (Modified Grain method) MP (exp database): < 25 deg C VP (exp database): 9.00E-04 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.491 log Kow used: 3.90 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 248 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 222.14 mg/L Wat Sol (Exper. database match) = 248.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-007 atm-m3/mole Group Method: Incomplete Exper Database: 1.29E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.412E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (exp database) Log Kaw used: -4.278 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9328 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7554 (weeks ) Biowin4 (Primary Survey Model) : 3.9230 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1114 Biowin6 (MITI Non-Linear Model): 0.0491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7115 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): 0.12 Pa (0.0009 mm Hg) Log Koa (Koawin est ): 8.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E-005 Octanol/air (Koa) model: 3.7E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000902 Mackay model : 0.002 Octanol/air (Koa) model: 0.00295 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.1152 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.069 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 427.9 Log Koc: 2.631 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 = 2.303 (BCF = 200.9) log Kow used: 3.90 (expkow database) Volatilization from Water: Henry LC: 1.29E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 748 hours (31.17 days) Half-Life from Model Lake : 8298 hours (345.7 days) Removal In Wastewater Treatment: Total removal: 25.76 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.42 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 0.21 2.14 1000 Water 23.9 360 1000 Soil 73.4 720 1000 Sediment 2.46 3.24e+003 0 Persistence Time: 473 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight