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CAS Number: 16609-28-2
SMILES : CC1=CC(=C)CC(C1)(C)C
CHEM : 1,5,5-trimethyl-3-methylidenecyclohexene
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ 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) = 4.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 158.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.53 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 470 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.046
log Kow used: 4.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.551 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.09E-001 atm-m3/mole (3.13E+004 Pa-m3/mole)
Group Method: 4.99E-002 atm-m3/mole (5.06E+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: 3.093E-001 atm-m3/mole (3.134E+004 Pa-m3/mole)
VP: 3.53 mm Hg (source: MPBPVP)
WS: 2.05 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.79 (KowWin est)
Log Kaw used: 1.102 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.688
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4988
Biowin2 (Non-Linear Model) : 0.3432
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4977 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4337
Biowin6 (MITI Non-Linear Model): 0.4033
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1975
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0313
BioHC Half-Life (days) : 10.7463
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 431 Pa (3.23 mm Hg)
Log Koa (Koawin est ): 3.688
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.97E-009
Octanol/air (Koa) model: 1.2E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.52E-007
Mackay model : 5.57E-007
Octanol/air (Koa) model: 9.57E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 192.7682 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.666 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec
Half-Life = 0.011 Days (at 7E11 mol/cm3)
Half-Life = 16.502 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.04E-007 (Junge-Pankow, Mackay avg)
9.57E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 876.9 L/kg (MCI method)
Log Koc: 2.943 (MCI method)
Koc : 1.435E+004 L/kg (Kow method)
Log Koc: 4.157 (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 = 2.827 (BCF = 672 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5116 days (HL = 3.248 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.039 (BCF = 1094)
Log BAF Arnot-Gobas method (upper trophic) = 3.053 (BAF = 1129)
log Kow used: 4.79 (estimated)
Volatilization from Water:
Henry LC: 0.0499 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.205 hours
Half-Life from Model Lake : 111 hours (4.626 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.77 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 45.40 percent
Total to Air: 51.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.238 0.228 1000
Water 67.2 900 1000
Soil 29.3 1.8e+003 1000
Sediment 3.25 8.1e+003 0
Persistence Time: 117 hr