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CAS Number: 116505-60-3
SMILES : CC1N2CCCC2SC(S1)C
CHEM : 2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
MOL FOR: C8 H15 N1 S2
MOL WT : 189.34
------------------------------ 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) = 2.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 260.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00608 (Modified Grain method)
VP (Pa, 25 deg C) : 0.81 (Modified Grain method)
Subcooled liquid VP: 0.0153 mm Hg (25 deg C, Mod-Grain method)
: 2.04 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9265
log Kow used: 2.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11793 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.14E-004 atm-m3/mole (4.19E+001 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: 1.635E-007 atm-m3/mole (1.657E-002 Pa-m3/mole)
VP: 0.00608 mm Hg (source: MPBPVP)
WS: 9.27E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (KowWin est)
Log Kaw used: -1.771 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.801
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4521
Biowin2 (Non-Linear Model) : 0.1298
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5260 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2866 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1614
Biowin6 (MITI Non-Linear Model): 0.0317
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6396
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): 2.04 Pa (0.0153 mm Hg)
Log Koa (Koawin est ): 3.801
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-006
Octanol/air (Koa) model: 1.55E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-005
Mackay model : 0.000118
Octanol/air (Koa) model: 1.24E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 387.9190 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.852 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.54E-005 (Junge-Pankow, Mackay avg)
1.24E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 512 L/kg (MCI method)
Log Koc: 2.709 (MCI method)
Koc : 96.07 L/kg (Kow method)
Log Koc: 1.983 (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 = 1.008 (BCF = 10.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7163 days (HL = 0.1922 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.999 (BCF = 9.971)
Log BAF Arnot-Gobas method (upper trophic) = 0.999 (BAF = 9.971)
log Kow used: 2.03 (estimated)
Volatilization from Water:
Henry LC: 0.000414 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.35 hours
Half-Life from Model Lake : 151.9 hours (6.33 days)
Removal In Wastewater Treatment:
Total removal: 17.61 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.91 percent
Total to Air: 15.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0761 0.662 1000
Water 14.3 900 1000
Soil 85.2 1.8e+003 1000
Sediment 0.406 8.1e+003 0
Persistence Time: 721 hr