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CAS Num: 007785-26-4

SMILES : C(C(CC1C2)C1(C)C)(=C2)C

CHEM : Bicyclo 3.1.1 hept-2-ene, 2,6,6-trimethyl-, (1S)-

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

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