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CAS Number: 7519-74-6
SMILES : CC1(C2CCC1(C(=S)C2)C)C
CHEM :
MOL FOR: C10 H16 S1
MOL WT : 168.30
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00547 (Modified Grain method)
VP (Pa, 25 deg C) : 0.729 (Modified Grain method)
Subcooled liquid VP: 0.0109 mm Hg (25 deg C, Mod-Grain method)
: 1.46 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 209.6
log Kow used: 2.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 68.51 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-001 atm-m3/mole (1.19E+004 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: 5.779E-006 atm-m3/mole (5.856E-001 Pa-m3/mole)
VP: 0.00547 mm Hg (source: MPBPVP)
WS: 210 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.90 (KowWin est)
Log Kaw used: 0.680 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.220
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2996
Biowin2 (Non-Linear Model) : 0.0559
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4030 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2980 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4195
Biowin6 (MITI Non-Linear Model): 0.2898
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3917
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): 1.45 Pa (0.0109 mm Hg)
Log Koa (Koawin est ): 2.220
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-006
Octanol/air (Koa) model: 4.07E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-005
Mackay model : 0.000165
Octanol/air (Koa) model: 3.26E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.6936 E-12 cm3/molecule-sec
Half-Life = 2.279 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.346 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00012 (Junge-Pankow, Mackay avg)
3.26E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 423.9 L/kg (MCI method)
Log Koc: 2.627 (MCI method)
Koc : 675.5 L/kg (Kow method)
Log Koc: 2.830 (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 v3.01):
Log BCF from regression-based method = 1.580 (BCF = 37.98 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0097 days (HL = 1.023 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.847 (BCF = 70.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.847 (BAF = 70.29)
log Kow used: 2.90 (estimated)
Volatilization from Water:
Henry LC: 0.117 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.33 hours
Half-Life from Model Lake : 123.3 hours (5.137 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.86 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 2.12 percent
Total to Air: 95.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 30.1 54.7 1000
Water 62.1 900 1000
Soil 6.3 1.8e+003 1000
Sediment 1.46 8.1e+003 0
Persistence Time: 126 hr