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CAS Num: 091770-81-9
SMILES : CC(C1CC=C(CC1)C)CSSSCC(C2CC=C(CC2)C)C
CHEM : Terpenes and Terpenoids, turpentine-oil, limonene fraction,sulfurized
MOL FOR: C20 H34 S3
MOL WT : 370.67
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 9.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 431.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.01E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-005 (Modified Grain method)
Subcooled liquid VP: 1.4E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000187 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.705e-005
log Kow used: 9.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0004777 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.44E-002 atm-m3/mole (6.52E+003 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: 2.291E-003 atm-m3/mole (2.322E+002 Pa-m3/mole)
VP: 8.01E-008 mm Hg (source: MPBPVP)
WS: 1.71E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.88 (KowWin est)
Log Kaw used: 0.420 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.460
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5711
Biowin2 (Non-Linear Model) : 0.0949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3800 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3129 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2359
Biowin6 (MITI Non-Linear Model): 0.0020
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5502
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5900
BioHC Half-Life (days) : 38.9030
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000187 Pa (1.4E-006 mm Hg)
Log Koa (Koawin est ): 9.460
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0161
Octanol/air (Koa) model: 0.000708
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.367
Mackay model : 0.563
Octanol/air (Koa) model: 0.0536
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 662.8397 E-12 cm3/molecule-sec
Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.618 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.465 (Junge-Pankow, Mackay avg)
0.0536 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.315E+006 L/kg (MCI method)
Log Koc: 6.365 (MCI method)
Koc : 3.754E+008 L/kg (Kow method)
Log Koc: 8.574 (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 = 1.374 (BCF = 23.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9947 days (HL = 98.78 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.342 (BCF = 22)
Log BAF Arnot-Gobas method (upper trophic) = 4.686 (BAF = 4.856e+004)
log Kow used: 9.88 (estimated)
Volatilization from Water:
Henry LC: 0.0644 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.982 hours
Half-Life from Model Lake : 183.1 hours (7.627 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00769 0.175 1000
Water 16.6 900 1000
Soil 77.4 1.8e+003 1000
Sediment 5.98 8.1e+003 0
Persistence Time: 1.11e+003 hr