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CAS Number: 21064-19-7
SMILES : C(=CCCC(=CCCC(=CC1)C)C)(C1)C
CHEM : 1,5,9-Cyclododecatriene, 1,5,9-trimethyl-
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ 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) = 7.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 283.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00811 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01005
log Kow used: 7.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6496 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.92E+000 atm-m3/mole (1.94E+005 Pa-m3/mole)
Group Method: 9.09E-002 atm-m3/mole (9.21E+003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.170E-001 atm-m3/mole (2.199E+004 Pa-m3/mole)
VP: 0.00811 mm Hg (source: MPBPVP)
WS: 0.0101 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.12 (KowWin est)
Log Kaw used: 1.895 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.225
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6503
Biowin2 (Non-Linear Model) : 0.5267
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7476 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5529 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2423
Biowin6 (MITI Non-Linear Model): 0.1405
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3433
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7118
BioHC Half-Life (days) : 5.1502
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.08 Pa (0.00811 mm Hg)
Log Koa (Koawin est ): 5.225
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.77E-006
Octanol/air (Koa) model: 4.12E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0001
Mackay model : 0.000222
Octanol/air (Koa) model: 3.3E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 268.0009 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.735 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000161 (Junge-Pankow, Mackay avg)
3.3E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.206E+004 L/kg (MCI method)
Log Koc: 4.344 (MCI method)
Koc : 1.51E+006 L/kg (Kow method)
Log Koc: 6.179 (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 = 4.066 (BCF = 1.163e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7362 days (HL = 54.48 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.584 (BCF = 3835)
Log BAF Arnot-Gobas method (upper trophic) = 6.138 (BAF = 1.375e+006)
log Kow used: 7.12 (estimated)
Volatilization from Water:
Henry LC: 0.0909 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.468 hours
Half-Life from Model Lake : 135.9 hours (5.662 days)
Removal In Wastewater Treatment:
Total removal: 94.58 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 89.34 percent
Total to Air: 4.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.036 0.174 1000
Water 20.7 900 1000
Soil 63.3 1.8e+003 1000
Sediment 16 8.1e+003 0
Persistence Time: 485 hr