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CAS Num: 007785-70-8
SMILES : C(C(CC1C2)C1(C)C)(=C2)C
CHEM : Bicyclo 3.1.1 hept-2-ene, 2,6,6-trimethyl-, (1R)-
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ 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) = 4.27
Log Kow (Exper. database match) = 4.83
Exper. Ref: LI,J & PERDUE,EM (1995)
Log Kow (Exper. database match) = 4.48
Exper. Ref: GRIFFIN,S ET AL. (1999)
Log Kow (Exper. database match) = 4.44
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 157.25 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.02 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 536 (Mean VP of Antoine & Grain methods)
MP (exp database): -62 deg C
BP (exp database): 155.5 deg C
VP (exp database): 4.75E+00 mm Hg (6.33E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.071
log Kow used: 4.44 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.49 mg/L (25 deg C)
Exper. Ref: LI,J & PERDUE,EM (1995)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4834 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-001 atm-m3/mole (1.08E+004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.94E-01 atm-m3/mole (2.98E+004 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: 1.770E-001 atm-m3/mole (1.794E+004 Pa-m3/mole)
VP: 4.02 mm Hg (source: MPBPVP)
WS: 4.07 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.44 (exp database)
Log Kaw used: 1.080 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.360
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) : 0.4462
Biowin6 (MITI Non-Linear Model): 0.3302
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0285
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6807
BioHC Half-Life (days) : 47.9347
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 633 Pa (4.75 mm Hg)
Log Koa (Koawin est ): 3.360
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.74E-009
Octanol/air (Koa) model: 5.62E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.71E-007
Mackay model : 3.79E-007
Octanol/air (Koa) model: 4.5E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.7477 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.414 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.75E-007 (Junge-Pankow, Mackay avg)
4.5E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1020 L/kg (MCI method)
Log Koc: 3.009 (MCI method)
Koc : 7130 L/kg (Kow method)
Log Koc: 3.853 (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 = 2.597 (BCF = 394.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8793 days (HL = 7.573 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.165 (BCF = 1463)
Log BAF Arnot-Gobas method (upper trophic) = 3.193 (BAF = 1560)
log Kow used: 4.44 (expkow database)
Volatilization from Water:
Henry LC: 0.294 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.193 hours
Half-Life from Model Lake : 110.9 hours (4.62 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.34 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 31.63 percent
Total to Air: 67.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.53 1.94 1000
Water 84.6 900 1000
Soil 8.11 1.8e+003 1000
Sediment 4.79 8.1e+003 0
Persistence Time: 92.4 hr