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CAS Number: 74595-94-1
SMILES : CC(C)CC1SC(NC(CC(C)C)S1)CC(C)C
CHEM : 2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane
MOL FOR: C15 H31 N1 S2
MOL WT : 289.54
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 348.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00239 (Modified Grain method)
Subcooled liquid VP: 0.000146 mm Hg (25 deg C, Mod-Grain method)
: 0.0195 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.184
log Kow used: 5.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.6756 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.12E-003 atm-m3/mole (4.18E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.122E-006 atm-m3/mole (3.164E-001 Pa-m3/mole)
VP: 1.79E-005 mm Hg (source: MPBPVP)
WS: 2.18 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.64 (KowWin est)
Log Kaw used: -0.774 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.414
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7635
Biowin2 (Non-Linear Model) : 0.5018
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5838 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4733 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0799
Biowin6 (MITI Non-Linear Model): 0.0045
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2347
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): 0.0195 Pa (0.000146 mm Hg)
Log Koa (Koawin est ): 6.414
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000154
Octanol/air (Koa) model: 6.37E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00554
Mackay model : 0.0122
Octanol/air (Koa) model: 5.09E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 570.1677 E-12 cm3/molecule-sec
Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.507 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00886 (Junge-Pankow, Mackay avg)
5.09E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.42E+004 L/kg (MCI method)
Log Koc: 4.534 (MCI method)
Koc : 1.003E+004 L/kg (Kow method)
Log Koc: 4.001 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.390 (BCF = 2454 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8686 days (HL = 7.39 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.395 (BCF = 2484)
Log BAF Arnot-Gobas method (upper trophic) = 3.695 (BAF = 4949)
log Kow used: 5.64 (estimated)
Volatilization from Water:
Henry LC: 0.00412 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.978 hours
Half-Life from Model Lake : 164.3 hours (6.844 days)
Removal In Wastewater Treatment:
Total removal: 91.23 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 84.51 percent
Total to Air: 6.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0322 0.45 1000
Water 7.6 900 1000
Soil 78 1.8e+003 1000
Sediment 14.4 8.1e+003 0
Persistence Time: 1.05e+003 hr