SMILES : C(C1(C(C2C3)(C)C)C)(C13)C2
CHEM : Tricyclo 2.2.1.02,6 heptane, 1,7,7-trimethyl-
CAS NUM: 000508-32-7
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 135.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -2.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.68 (Modified Grain method)
MP (exp database): 67.5 deg C
BP (exp database): 152.5 deg C
Subcooled liquid VP: 4.22 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.484
log Kow used: 4.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.32846 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.54E-001 atm-m3/mole
Group Method: 2.56E-002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.024E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.13 (KowWin est)
Log Kaw used: 0.799 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.331
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3148
Biowin2 (Non-Linear Model) : 0.0853
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4739 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3443 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5201
Biowin6 (MITI Non-Linear Model): 0.3855
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1928
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 3.4169
BioHC Half-Life (days) : 2611.3276
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 563 Pa (4.22 mm Hg)
Log Koa (Koawin est ): 3.331
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.33E-009
Octanol/air (Koa) model: 5.26E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.93E-007
Mackay model : 4.27E-007
Octanol/air (Koa) model: 4.21E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.5394 E-12 cm3/molecule-sec
Half-Life = 3.022 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 36.263 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.1E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1148
Log Koc: 3.060
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.480 (BCF = 302.3)
log Kow used: 4.13 (estimated)
Volatilization from Water:
Henry LC: 0.154 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.417 hours
Half-Life from Model Lake : 110.9 hours (4.621 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.62 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 21.31 percent
Total to Air: 77.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 21.8 89.8 1000
Water 36.1 900 1000
Soil 30.6 1.8e+003 1000
Sediment 11.5 8.1e+003 0
Persistence Time: 216 hr