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CAS Number: 706-19-4
SMILES : CCCCCCCC1NCCS1
CHEM : 2-heptyl-1,3-thiazolidine
MOL FOR: C10 H21 N1 S1
MOL WT : 187.35
------------------------------ 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) = 3.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 272.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00302 (Modified Grain method)
VP (Pa, 25 deg C) : 0.403 (Modified Grain method)
Subcooled liquid VP: 0.00825 mm Hg (25 deg C, Mod-Grain method)
: 1.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1021
log Kow used: 3.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 667.92 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.66E-004 atm-m3/mole (2.69E+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: 7.292E-007 atm-m3/mole (7.388E-002 Pa-m3/mole)
VP: 0.00302 mm Hg (source: MPBPVP)
WS: 1.02E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (KowWin est)
Log Kaw used: -1.964 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.134
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9206
Biowin2 (Non-Linear Model) : 0.9645
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1079 (weeks )
Biowin4 (Primary Survey Model) : 3.8898 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5369
Biowin6 (MITI Non-Linear Model): 0.4434
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5714
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.1 Pa (0.00825 mm Hg)
Log Koa (Koawin est ): 5.134
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.73E-006
Octanol/air (Koa) model: 3.34E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.85E-005
Mackay model : 0.000218
Octanol/air (Koa) model: 2.67E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 196.4348 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.653 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000158 (Junge-Pankow, Mackay avg)
2.67E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1848 L/kg (MCI method)
Log Koc: 3.267 (MCI method)
Koc : 431.5 L/kg (Kow method)
Log Koc: 2.635 (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 = 1.756 (BCF = 56.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0083 days (HL = 0.9811 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.051 (BCF = 112.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.051 (BAF = 112.5)
log Kow used: 3.17 (estimated)
Volatilization from Water:
Henry LC: 0.000266 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.409 hours
Half-Life from Model Lake : 162.9 hours (6.786 days)
Removal In Wastewater Treatment:
Total removal: 17.43 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.86 percent
Total to Air: 10.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.196 1.31 1000
Water 18.8 360 1000
Soil 79.8 720 1000
Sediment 1.15 3.24e+003 0
Persistence Time: 420 hr