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CAS Number: 14503-51-6
SMILES : s1c(c(c(c1C)C)C)C
CHEM :
MOL FOR: C8 H12 S1
MOL WT : 140.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.306 (Modified Grain method)
VP (Pa, 25 deg C) : 40.7 (Modified Grain method)
Subcooled liquid VP: 0.32 mm Hg (25 deg C, Mod-Grain method)
: 42.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 31.9
log Kow used: 4.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47.524 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.34E-003 atm-m3/mole (4.40E+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: 1.770E-003 atm-m3/mole (1.794E+002 Pa-m3/mole)
VP: 0.306 mm Hg (source: MPBPVP)
WS: 31.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.00 (KowWin est)
Log Kaw used: -0.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8995
Biowin2 (Non-Linear Model) : 0.9653
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5898 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3713 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4608
Biowin6 (MITI Non-Linear Model): 0.4270
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6510
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0107
BioHC Half-Life (days) : 10.2495
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 42.7 Pa (0.32 mm Hg)
Log Koa (Koawin est ): 4.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.03E-008
Octanol/air (Koa) model: 1.38E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.54E-006
Mackay model : 5.62E-006
Octanol/air (Koa) model: 1.11E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.1447 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.308 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.08E-006 (Junge-Pankow, Mackay avg)
1.11E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 563.2 L/kg (MCI method)
Log Koc: 2.751 (MCI method)
Koc : 2959 L/kg (Kow method)
Log Koc: 3.471 (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 = 2.308 (BCF = 203.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6601 days (HL = 0.2187 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.934 (BCF = 85.83)
Log BAF Arnot-Gobas method (upper trophic) = 1.934 (BAF = 85.83)
log Kow used: 4.00 (estimated)
Volatilization from Water:
Henry LC: 0.00434 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.368 hours
Half-Life from Model Lake : 114.2 hours (4.759 days)
Removal In Wastewater Treatment:
Total removal: 70.67 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 22.37 percent
Total to Air: 48.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.995 2.62 1000
Water 28.6 900 1000
Soil 69.5 1.8e+003 1000
Sediment 0.889 8.1e+003 0
Persistence Time: 285 hr